N-(1H-1,3-benzodiazol-2-ylmethyl)-1-cyclopentanecarbonyl-N-methylpiperidine-4-carboxamide

• ChemBase ID: 594289
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(nc2c([nH]1)cccc2)CN(C(=O)C1CCN(C(=O)C2CCCC2)CC1)C
• Canonical SMILES: O=C(N(Cc1nc2c([nH]1)cccc2)C)C1CCN(CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C21H28N4O2/c1-24(14-19-22-17-8-4-5-9-18(17)23-19)20(26)16-10-12-25(13-11-16)21(27)15-6-2-3-7-15/h4-5,8-9,15-16H,2-3,6-7,10-14H2,1H3,(H,22,23)
• InChIKey: COWHCZOZRXQGOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-ylmethyl)-1-cyclopentanecarbonyl-N-methylpiperidine-4-carboxamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-ylmethyl)-1-cyclopentanecarbonyl-N-methylpiperidine-4-carboxamide
• Synonyms: N-(1H-benzimidazol-2-ylmethyl)-1-(cyclopentylcarbonyl)-N-methyl-4-piperidinecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.14
• LOG S: -3.71
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1

JChem

• Molar Refractivity: 103.7081 cm^3
• Polarizability: 41.382698 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.469388
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7589188
• LogD (pH = 7.4): 1.8815484
• Log P: 1.8834152