{4-[(2-chlorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl}methanol

• ChemBase编号: 354524
• 分子式: C23H30ClNO4
• 平均质量: 419.9416
• 单一同位素质量: 419.18633613
• SMILES: c1(c(cc(cc1OC)CN1CCC(Cc2c(Cl)cccc2)(CC1)CO)OC)OC
• Canonical SMILES: OCC1(CCN(CC1)Cc1cc(OC)c(c(c1)OC)OC)Cc1ccccc1Cl
• InChI: InChI=1S/C23H30ClNO4/c1-27-20-12-17(13-21(28-2)22(20)29-3)15-25-10-8-23(16-26,9-11-25)14-18-6-4-5-7-19(18)24/h4-7,12-13,26H,8-11,14-16H2,1-3H3
• InChIKey: HNSYGKDEUUBSFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(2-chlorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl}methanol
• IUPAC传统名: {4-[(2-chlorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl}methanol
• 别名: [4-(2-chlorobenzyl)-1-(3,4,5-trimethoxybenzyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.094885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2892327
• LogD (pH = 7.4): 3.0559888
• Log P: 3.7807074
• 摩尔折射率: 116.4315 cm^3
• 极化性: 45.412323 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.65
• LOG S: -3.54
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 5