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

• ChemBase编号: 549740
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c1(nc2c(n1C)cccc2)CN1CCC(Cc2ccc(cc2)OC)(CC1)CO
• Canonical SMILES: COc1ccc(cc1)CC1(CO)CCN(CC1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C23H29N3O2/c1-25-21-6-4-3-5-20(21)24-22(25)16-26-13-11-23(17-27,12-14-26)15-18-7-9-19(28-2)10-8-18/h3-10,27H,11-17H2,1-2H3
• InChIKey: SSGTXFYWCUNFHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.93482435
• LogD (pH = 7.4): 2.6256611
• Log P: 3.075106
• 摩尔折射率: 111.8345 cm^3
• 极化性: 44.619846 Å^3
• 极化表面积: 50.52 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: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.29
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5