{1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-3-(2-phenylethyl)piperidin-3-yl}methanol

• ChemBase编号: 704482
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1nc2c(n1C)cccc2)CCc1ccccc1
• InChI: InChI=1S/C23H29N3O/c1-25-21-11-6-5-10-20(21)24-22(25)16-26-15-7-13-23(17-26,18-27)14-12-19-8-3-2-4-9-19/h2-6,8-11,27H,7,12-18H2,1H3
• InChIKey: BNSAWVKLXIFSOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.070703
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6715674
• LogD (pH = 7.4): 3.3691206
• Log P: 3.8332531
• 摩尔折射率: 109.8183 cm^3
• 极化性: 43.98195 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.61
• LOG S: -4.25
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6