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

• ChemBase编号: 633699
• 分子式: C21H26ClNO3
• 平均质量: 375.88904
• 单一同位素质量: 375.16012138
• SMILES: c1(CN2CCC(CC2)(CO)CCOc2ccccc2)c(ccc(c1)Cl)O
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C21H26ClNO3/c22-18-6-7-20(25)17(14-18)15-23-11-8-21(16-24,9-12-23)10-13-26-19-4-2-1-3-5-19/h1-7,14,24-25H,8-13,15-16H2
• InChIKey: GZMWPCXDZJNORB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7100744
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.839529
• LogD (pH = 7.4): 2.4518254
• Log P: 2.7330322
• 摩尔折射率: 105.1164 cm^3
• 极化性: 41.04736 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: 3.88
• LOG S: -3.82
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 7