1-cyclopentanecarbonyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 843462
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nc2c(n1C)cccc2)CNC(=O)C1CCN(C(=O)C2CCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H28N4O2/c1-24-18-9-5-4-8-17(18)23-19(24)14-22-20(26)15-10-12-25(13-11-15)21(27)16-6-2-3-7-16/h4-5,8-9,15-16H,2-3,6-7,10-14H2,1H3,(H,22,26)
• InChIKey: PQKKVNUUJJTLSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.760874
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7890055
• LogD (pH = 7.4): 1.8820771
• Log P: 1.8834152
• 摩尔折射率: 103.7081 cm^3
• 极化性: 41.301624 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.9
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4