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

• ChemBase编号: 325880
• 分子式: C21H26ClNO3
• 平均质量: 375.88904
• 单一同位素质量: 375.16012138
• SMILES: N1(Cc2cc(c(cc2)O)Cl)CCC(Cc2ccc(cc2)OC)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc(c(c1)Cl)O)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H26ClNO3/c1-26-18-5-2-16(3-6-18)13-21(15-24)8-10-23(11-9-21)14-17-4-7-20(25)19(22)12-17/h2-7,12,24-25H,8-11,13-15H2,1H3
• InChIKey: HBBYKDHHIJBCKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6041265
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4090095
• LogD (pH = 7.4): 3.046094
• Log P: 3.1947231
• 摩尔折射率: 105.486 cm^3
• 极化性: 40.994614 Å^3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.57
• LOG S: -3.25
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 5