4-(hydroxymethyl)-1-{[4-(3-methylphenyl)phenyl]methyl}piperidin-4-ol

• ChemBase编号: 759156
• 分子式: C20H25NO2
• 平均质量: 311.418
• 单一同位素质量: 311.18852905
• SMILES: N1(Cc2ccc(c3cc(ccc3)C)cc2)CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)Cc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C20H25NO2/c1-16-3-2-4-19(13-16)18-7-5-17(6-8-18)14-21-11-9-20(23,15-22)10-12-21/h2-8,13,22-23H,9-12,14-15H2,1H3
• InChIKey: ZBIGIPIFTBNZOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-{[4-(3-methylphenyl)phenyl]methyl}piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-{[4-(3-methylphenyl)phenyl]methyl}piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-[(3'-methylbiphenyl-4-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.807695
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.30390176
• LogD (pH = 7.4): 1.4339719
• Log P: 2.6270156
• 摩尔折射率: 94.6843 cm^3
• 极化性: 38.030533 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: 2.52
• LOG S: -2.62
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 4