{4-[(4-chlorophenyl)methyl]-1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidin-4-yl}methanol

• ChemBase编号: 594864
• 分子式: C23H30ClNO3
• 平均质量: 403.9422
• 单一同位素质量: 403.19142151
• SMILES: c1(c(c(c(cc1)OC)C)OC)CN1CCC(Cc2ccc(Cl)cc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc(c(c1OC)C)OC)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H30ClNO3/c1-17-21(27-2)9-6-19(22(17)28-3)15-25-12-10-23(16-26,11-13-25)14-18-4-7-20(24)8-5-18/h4-9,26H,10-16H2,1-3H3
• InChIKey: ZGVGFVIOYTVILF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(4-chlorophenyl)methyl]-1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidin-4-yl}methanol
• IUPAC传统名: {4-[(4-chlorophenyl)methyl]-1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidin-4-yl}methanol
• 别名: [4-(4-chlorobenzyl)-1-(2,4-dimethoxy-3-methylbenzyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.094955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6911218
• LogD (pH = 7.4): 3.4595265
• Log P: 4.4518
• 摩尔折射率: 115.0095 cm^3
• 极化性: 44.650455 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.86
• LOG S: -4.24
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5