(3S,4R)-4-(hydroxymethyl)-1-{[4-(2-methylphenyl)phenyl]methyl}piperidin-3-ol

• ChemBase编号: 623816
• 分子式: C20H25NO2
• 平均质量: 311.418
• 单一同位素质量: 311.18852905
• SMILES: N1(C[C@H]([C@H](CC1)CO)O)Cc1ccc(c2c(C)cccc2)cc1
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)Cc1ccc(cc1)c1ccccc1C
• InChI: InChI=1S/C20H25NO2/c1-15-4-2-3-5-19(15)17-8-6-16(7-9-17)12-21-11-10-18(14-22)20(23)13-21/h2-9,18,20,22-23H,10-14H2,1H3/t18-,20-/m1/s1
• InChIKey: RZAUQAVGNUUXQL-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(hydroxymethyl)-1-{[4-(2-methylphenyl)phenyl]methyl}piperidin-3-ol
• IUPAC传统名: (3S,4R)-4-(hydroxymethyl)-1-{[4-(2-methylphenyl)phenyl]methyl}piperidin-3-ol
• 别名: (3S*,4R*)-4-(hydroxymethyl)-1-[(2'-methyl-4-biphenylyl)methyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.451225
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.18470632
• LogD (pH = 7.4): 1.5287356
• Log P: 2.820603
• 摩尔折射率: 94.5831 cm^3
• 极化性: 38.030315 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: 2.76
• LOG S: -2.82
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 4