1-cycloheptyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 344551
• Molecular Formular: C23H32N4O2
• Molecular Mass: 396.52578
• Monoisotopic Mass: 396.25252628
• SMILES: N1(CC(C(=O)NCCc2nc3c([nH]2)cccc3C)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C23H32N4O2/c1-16-7-6-10-19-22(16)26-20(25-19)13-14-24-23(29)17-11-12-21(28)27(15-17)18-8-4-2-3-5-9-18/h6-7,10,17-18H,2-5,8-9,11-15H2,1H3,(H,24,29)(H,25,26)
• InChIKey: NHYDIBJIQQPYAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cycloheptyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-cycloheptyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-6-oxopiperidine-3-carboxamide
• Synonyms: 1-cycloheptyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.314955
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.580727
• LogD (pH = 7.4): 2.954135
• Log P: 2.9621918
• Molar Refractivity: 112.7663 cm^3
• Polarizability: 44.99124 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.24
• LOG S: -4.86
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5