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

• ChemBase编号: 508672
• 分子式: C20H24ClNO2
• 平均质量: 345.86306
• 单一同位素质量: 345.14955669
• SMILES: N1(Cc2c(O)cccc2)CCC(Cc2ccc(Cl)cc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccccc1O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H24ClNO2/c21-18-7-5-16(6-8-18)13-20(15-23)9-11-22(12-10-20)14-17-3-1-2-4-19(17)24/h1-8,23-24H,9-15H2
• InChIKey: KRQWYVBOQVBEOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.303513
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6226394
• LogD (pH = 7.4): 2.0028608
• Log P: 2.829806
• 摩尔折射率: 99.0228 cm^3
• 极化性: 38.454235 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: 3.63
• LOG S: -3.25
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5