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

• ChemBase编号: 787609
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c([nH]c2c1c(ccc2)C)CNC(=O)C1CCN(C(=O)C2CCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C21H28N4O2/c1-14-5-4-8-17-19(14)24-18(23-17)13-22-20(26)15-9-11-25(12-10-15)21(27)16-6-2-3-7-16/h4-5,8,15-16H,2-3,6-7,9-13H2,1H3,(H,22,26)(H,23,24)
• InChIKey: TVYMIELFDOZXPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.981304
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9417844
• LogD (pH = 7.4): 2.1692157
• Log P: 2.1731606
• 摩尔折射率: 103.8526 cm^3
• 极化性: 41.30464 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 2.29
• LOG S: -3.84
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4