3-({4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}methyl)phenol

• ChemBase编号: 409511
• 分子式: C20H24ClNO2
• 平均质量: 345.86306
• 单一同位素质量: 345.14955669
• SMILES: N1(Cc2cc(O)ccc2)CCC(Cc2c(Cl)cccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1cccc(c1)O)Cc1ccccc1Cl
• InChI: InChI=1S/C20H24ClNO2/c21-19-7-2-1-5-17(19)13-20(15-23)8-10-22(11-9-20)14-16-4-3-6-18(24)12-16/h1-7,12,23-24H,8-11,13-15H2
• InChIKey: UPDYHDLGUIFBKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}methyl)phenol
• IUPAC传统名: 3-({4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}methyl)phenol
• 别名: 3-{[4-(2-chlorobenzyl)-4-(hydroxymethyl)-1-piperidinyl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.469681
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1664276
• LogD (pH = 7.4): 2.9268978
• Log P: 3.7094028
• 摩尔折射率: 99.0228 cm^3
• 极化性: 38.457294 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.68
• LOG S: -3.09
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5