N-[(2-chlorophenyl)methyl]-1-cycloheptyl-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase ID: 380398
• Molecular Formular: C21H29ClN2O2
• Molecular Mass: 376.92016
• Monoisotopic Mass: 376.19175586
• SMILES: N1(CC(C(=O)N(Cc2c(Cl)cccc2)C)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(N(Cc1ccccc1Cl)C)C1CCC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C21H29ClN2O2/c1-23(14-16-8-6-7-11-19(16)22)21(26)17-12-13-20(25)24(15-17)18-9-4-2-3-5-10-18/h6-8,11,17-18H,2-5,9-10,12-15H2,1H3
• InChIKey: ZZYKTQZONXVYLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-1-cycloheptyl-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-1-cycloheptyl-N-methyl-6-oxopiperidine-3-carboxamide
• Synonyms: N-(2-chlorobenzyl)-1-cycloheptyl-N-methyl-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 0
• Log P: 4.36
• LOG S: -4.1

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6800535
• LogD (pH = 7.4): 3.680054
• Log P: 3.680054
• Molar Refractivity: 104.4897 cm^3
• Polarizability: 40.77794 Å^3
• Polar Surface Area: 40.62 Å^2