3-(hydroxymethyl)-1-{[3-(2-methylphenyl)phenyl]methyl}piperidin-3-ol

• ChemBase编号: 745153
• 分子式: C20H25NO2
• 平均质量: 311.418
• 单一同位素质量: 311.18852905
• SMILES: N1(CC(O)(CO)CCC1)Cc1cc(c2c(C)cccc2)ccc1
• Canonical SMILES: OCC1(O)CCCN(C1)Cc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C20H25NO2/c1-16-6-2-3-9-19(16)18-8-4-7-17(12-18)13-21-11-5-10-20(23,14-21)15-22/h2-4,6-9,12,22-23H,5,10-11,13-15H2,1H3
• InChIKey: DYPJPGMBKJRBRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-1-{[3-(2-methylphenyl)phenyl]methyl}piperidin-3-ol
• IUPAC传统名: 3-(hydroxymethyl)-1-{[3-(2-methylphenyl)phenyl]methyl}piperidin-3-ol
• 别名: 3-(hydroxymethyl)-1-[(2'-methylbiphenyl-3-yl)methyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.575287
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.038978606
• LogD (pH = 7.4): 1.614745
• Log P: 3.0844185
• 摩尔折射率: 94.4635 cm^3
• 极化性: 38.030575 Å^3
• 极化表面积: 43.7 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: 3
• 质子供体: 2
• Log P: 2.93
• LOG S: -2.96
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 4