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

• ChemBase编号: 514487
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(nc2c(n1C)cccc2)C1CCN(CC2(CCNC2)O)CC1
• Canonical SMILES: Cn1c(nc2c1cccc2)C1CCN(CC1)CC1(O)CNCC1
• InChI: InChI=1S/C18H26N4O/c1-21-16-5-3-2-4-15(16)20-17(21)14-6-10-22(11-7-14)13-18(23)8-9-19-12-18/h2-5,14,19,23H,6-13H2,1H3
• InChIKey: ONHGBFWOGJBANP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.016495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.993631
• LogD (pH = 7.4): -2.645433
• Log P: 0.9103358
• 摩尔折射率: 91.5051 cm^3
• 极化性: 36.97684 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.7
• LOG S: -1.94
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 3