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

• ChemBase编号: 450016
• 分子式: C22H28ClNO2
• 平均质量: 373.91622
• 单一同位素质量: 373.18085682
• SMILES: c1(c(cc(cc1C)CN1CCC(Cc2c(Cl)cccc2)(CC1)CO)C)O
• Canonical SMILES: OCC1(CCN(CC1)Cc1cc(C)c(c(c1)C)O)Cc1ccccc1Cl
• InChI: InChI=1S/C22H28ClNO2/c1-16-11-18(12-17(2)21(16)26)14-24-9-7-22(15-25,8-10-24)13-19-5-3-4-6-20(19)23/h3-6,11-12,25-26H,7-10,13-15H2,1-2H3
• InChIKey: YOXWNJMRIZELNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}methyl)-2,6-dimethylphenol
• IUPAC传统名: 4-({4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}methyl)-2,6-dimethylphenol
• 别名: 4-{[4-(2-chlorobenzyl)-4-(hydroxymethyl)-1-piperidinyl]methyl}-2,6-dimethylphenol

理论计算性质

JChem

• Acid pKa: 10.230538
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8551208
• LogD (pH = 7.4): 3.5091176
• Log P: 4.738687
• 摩尔折射率: 109.1052 cm^3
• 极化性: 41.98927 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.58
• LOG S: -4.68
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5