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

• ChemBase编号: 704286
• 分子式: C23H30ClNO4
• 平均质量: 419.9416
• 单一同位素质量: 419.18633613
• SMILES: c1(c(cc(c(c1)OC)OC)OC)CN1CC(Cc2cc(Cl)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cc(OC)c(cc1OC)OC)Cc1cccc(c1)Cl
• InChI: InChI=1S/C23H30ClNO4/c1-27-20-12-22(29-3)21(28-2)11-18(20)14-25-9-5-8-23(15-25,16-26)13-17-6-4-7-19(24)10-17/h4,6-7,10-12,26H,5,8-9,13-16H2,1-3H3
• InChIKey: XQXBNTOIWMAGEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060435
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5436177
• LogD (pH = 7.4): 3.297492
• Log P: 3.9366148
• 摩尔折射率: 116.2775 cm^3
• 极化性: 45.409595 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: 4.0
• LOG S: -3.71
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 5