2-({4-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}methyl)-5-methoxyphenol

• ChemBase编号: 566438
• 分子式: C21H26ClNO3
• 平均质量: 375.88904
• 单一同位素质量: 375.16012138
• SMILES: c1(c(cc(cc1)OC)O)CN1CCC(Cc2ccc(Cl)cc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc(cc1O)OC)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H26ClNO3/c1-26-19-7-4-17(20(25)12-19)14-23-10-8-21(15-24,9-11-23)13-16-2-5-18(22)6-3-16/h2-7,12,24-25H,8-11,13-15H2,1H3
• InChIKey: VQDIALZMVFFXOU-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)-5-methoxyphenol
• IUPAC传统名: 2-({4-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}methyl)-5-methoxyphenol
• 别名: 2-{[4-(4-chlorobenzyl)-4-(hydroxymethyl)-1-piperidinyl]methyl}-5-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.2416525
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.57077104
• LogD (pH = 7.4): 2.0962665
• Log P: 2.8417501
• 摩尔折射率: 105.486 cm^3
• 极化性: 40.971333 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: -3.13
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 5