4-{[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]methyl}-2-chloro-6-methoxyphenol

• ChemBase编号: 326116
• 分子式: C21H26ClNO3
• 平均质量: 375.88904
• 单一同位素质量: 375.16012138
• SMILES: c1(c(cc(cc1OC)CN1CCC(Cc2ccccc2)(CC1)CO)Cl)O
• Canonical SMILES: COc1cc(CN2CCC(CC2)(CO)Cc2ccccc2)cc(c1O)Cl
• InChI: InChI=1S/C21H26ClNO3/c1-26-19-12-17(11-18(22)20(19)25)14-23-9-7-21(15-24,8-10-23)13-16-5-3-2-4-6-16/h2-6,11-12,24-25H,7-10,13-15H2,1H3
• InChIKey: GDWMVLKCMYQCFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]methyl}-2-chloro-6-methoxyphenol
• IUPAC传统名: 4-{[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]methyl}-2-chloro-6-methoxyphenol
• 别名: 4-{[4-benzyl-4-(hydroxymethyl)-1-piperidinyl]methyl}-2-chloro-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.637701
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6144174
• LogD (pH = 7.4): 3.252782
• Log P: 3.4441743
• 摩尔折射率: 105.486 cm^3
• 极化性: 41.000843 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: 3.42
• LOG S: -3.18
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 5