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

• ChemBase编号: 694860
• 分子式: C21H26ClNO3
• 平均质量: 375.88904
• 单一同位素质量: 375.16012138
• SMILES: c1(CN2CCC(Cc3c(Cl)cccc3)(CC2)CO)c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)(CO)Cc1ccccc1Cl)O
• InChI: InChI=1S/C21H26ClNO3/c1-26-18-6-7-20(25)17(12-18)14-23-10-8-21(15-24,9-11-23)13-16-4-2-3-5-19(16)22/h2-7,12,24-25H,8-11,13-15H2,1H3
• InChIKey: MZNDREHFGMDDNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.573093
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5735066
• LogD (pH = 7.4): 2.131378
• Log P: 3.1230347
• 摩尔折射率: 105.486 cm^3
• 极化性: 40.973656 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: 3.73
• LOG S: -3.02
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 5