N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-4-hydroxy-1-methylpiperidine-4-carboxamide

• ChemBase编号: 639053
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(nc2c([nH]1)cccc2)C1CCC(CNC(=O)C2(CCN(CC2)C)O)CC1
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)NCC1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H30N4O2/c1-25-12-10-21(27,11-13-25)20(26)22-14-15-6-8-16(9-7-15)19-23-17-4-2-3-5-18(17)24-19/h2-5,15-16,27H,6-14H2,1H3,(H,22,26)(H,23,24)
• InChIKey: TYESIIDKDXVVFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-4-hydroxy-1-methylpiperidine-4-carboxamide
• IUPAC传统名: N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-4-hydroxy-1-methylpiperidine-4-carboxamide
• 别名: N-{[4-(1H-benzimidazol-2-yl)cyclohexyl]methyl}-4-hydroxy-1-methylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.238189
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.7848291
• LogD (pH = 7.4): 0.55556035
• Log P: 1.5740352
• 摩尔折射率: 105.3061 cm^3
• 极化性: 42.24591 Å^3
• 极化表面积: 81.25 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: 4
• 质子供体: 3
• Log P: 1.27
• LOG S: -2.99
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 4