913
  Mrv0541 02231215062D          

 26 28  0  0  0  0            999 V2000
    2.8876    2.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8558    3.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    0.6351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -3.9025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    2.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    1.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    1.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    1.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    1.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571    2.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -0.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    2.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -0.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6138    3.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5323    2.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -1.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2458    4.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1644    3.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0211    3.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    3.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -1.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -1.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -2.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -2.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -3.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2929

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC(=O)C1(CCN(CCC2=CC=C(N)C=C2)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3

> <INCHI_KEY>
LKYQLAWMNBFNJT-UHFFFAOYSA-N

> <FORMULA>
C22H28N2O2

> <MOLECULAR_WEIGHT>
352.4699

> <EXACT_MASS>
352.21507815

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.9821993709223

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 1-[2-(4-aminophenyl)ethyl]-4-phenylpiperidine-4-carboxylate

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
3.6400087643333334

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.877914258147797

> <JCHEM_POLAR_SURFACE_AREA>
55.56

> <JCHEM_REFRACTIVITY>
106.55170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
anileridine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2929

> <NAME>
Anileridine

> <CAS>
144-14-9

> <SYNONYMS>
1-[2-(4-Aminophenyl)ethyl]-4-phenyl-4-piperidinecarboxlic acid ethyl ester; Anileridina; Anileridinum; Apodol; Ethyl 1-(2-(4-aminophenyl)ethyl)-4-phenyl-4-piperidinecarboxylate; ethyl 1-(4-aminophenethyl)-4-phenylisonipecotate; Ethyl 1-(P-aminophenethyl)-4-phenylisonipecotate; Leritine; N-(beta-(P-Aminophenyl)ethyl)-4-phenyl-4-carbethoxypiperidine; N-beta-(P-Aminophenyl)ethylnormeperidine; N-β-(p-aminophenyl)ethylnormeperidine; Phthalylsulfathiazole; Sulfathalidine

> <TYPES>
Organic Compound; Amine; Ether; Ester; Drug; Analgesic; Narcotic; Opiate Agonist; Metabolite; Synthetic Compound

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