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

• ChemBase编号: 594289
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-ylmethyl)-1-cyclopentanecarbonyl-N-methylpiperidine-4-carboxamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-ylmethyl)-1-cyclopentanecarbonyl-N-methylpiperidine-4-carboxamide
• 别名: N-(1H-benzimidazol-2-ylmethyl)-1-(cyclopentylcarbonyl)-N-methyl-4-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• Log P: 2.14
• LOG S: -3.71
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 103.7081 cm^3
• 极化性: 41.382698 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.469388
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7589188
• LogD (pH = 7.4): 1.8815484
• Log P: 1.8834152