961
  Mrv0541 02231215082D          

 18 19  0  0  1  0            999 V2000
    4.5080   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2942

> <DATABASE_NAME>
t3db

> <SMILES>
CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18)

> <INCHI_KEY>
INWLQCZOYSRPNW-UHFFFAOYSA-N

> <FORMULA>
C15H22N2O

> <MOLECULAR_WEIGHT>
246.348

> <EXACT_MASS>
246.173213336

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.607636461108108

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2,6-dimethylphenyl)-1-methylpiperidine-2-carboxamide

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
3.191619869666667

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.623901615091178

> <JCHEM_PKA_STRONGEST_BASIC>
7.253864226422989

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
76.31970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mepivacaine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2942

> <NAME>
Mepivacaine

> <CAS>
96-88-8

> <SYNONYMS>
(+-)-1-Methyl-2',6'-pipecoloxylidide; 1-methyl-2',6'-pipecoloxylidide; Carbocaine; DL-Mepivacaine; Isocaine; Mepivacaina; Mepivacaine HCL; Mepivacaine hydrochloride; Mepivacainum; Mepivicaine; N-(2,6-Dimethylphenyl)-1-methyl-2-piperidinecarboxamide; N-(2,6-Dimethylphenyl)-1-methylpiperidine-2-carboxamide; Polocaine; S-Ropivacaine Mesylate; Scandicaine; Scandonest Plain

> <TYPES>
Organic Compound; Amine; Amide; Drug; Anesthetic, Local; Metabolite; Synthetic Compound

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