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

• ChemBase编号: 560646
• 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(CC1)(CO)CCOc1ccccc1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C21H26ClNO3/c22-19-14-17(6-7-20(19)25)15-23-11-8-21(16-24,9-12-23)10-13-26-18-4-2-1-3-5-18/h1-7,14,24-25H,8-13,15-16H2
• InChIKey: KLFFIFDYILBQJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.196617
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4385643
• LogD (pH = 7.4): 3.053912
• Log P: 3.1649861
• 摩尔折射率: 105.1164 cm^3
• 极化性: 41.07351 Å^3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.6
• LOG S: -3.75
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 7