3-[({[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}amino)methyl]piperidin-3-ol

• ChemBase编号: 390791
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(nc2c([nH]1)cccc2)C1CCC(CC1)CNCC1(O)CNCCC1
• Canonical SMILES: OC1(CNCC2CCC(CC2)c2nc3c([nH]2)cccc3)CCCNC1
• InChI: InChI=1S/C20H30N4O/c25-20(10-3-11-21-13-20)14-22-12-15-6-8-16(9-7-15)19-23-17-4-1-2-5-18(17)24-19/h1-2,4-5,15-16,21-22,25H,3,6-14H2,(H,23,24)
• InChIKey: LMHQWAGGIYVXAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}amino)methyl]piperidin-3-ol
• IUPAC传统名: 3-[({[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}amino)methyl]piperidin-3-ol
• 别名: 3-[({[4-(1H-benzimidazol-2-yl)cyclohexyl]methyl}amino)methyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 12.401081
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -4.308112
• LogD (pH = 7.4): -1.676474
• Log P: 1.9279605
• 摩尔折射率: 99.5613 cm^3
• 极化性: 40.751038 Å^3
• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 1.8
• LOG S: -2.23
• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 5