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

• ChemBase编号: 497232
• 分子式: C21H26ClNO3
• 平均质量: 375.88904
• 单一同位素质量: 375.16012138
• SMILES: c1(c(c(OC)ccc1)O)CN1CCC(Cc2ccc(Cl)cc2)(CC1)CO
• Canonical SMILES: COc1cccc(c1O)CN1CCC(CC1)(CO)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H26ClNO3/c1-26-19-4-2-3-17(20(19)25)14-23-11-9-21(15-24,10-12-23)13-16-5-7-18(22)8-6-16/h2-8,24-25H,9-15H2,1H3
• InChIKey: VHRSSVLNTDLDAU-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)-6-methoxyphenol
• IUPAC传统名: 2-({4-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}methyl)-6-methoxyphenol
• 别名: 2-{[4-(4-chlorobenzyl)-4-(hydroxymethyl)-1-piperidinyl]methyl}-6-methoxyphenol

理论计算性质

JChem

• 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
• Acid pKa: 8.405164
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.55041707
• LogD (pH = 7.4): 2.070077
• Log P: 2.9762766
• 摩尔折射率: 105.486 cm^3
• 极化性: 40.972836 Å^3

Provided by Chembridge

• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 3.48
• LOG S: -3.27