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

• ChemBase编号: 338943
• 分子式: C22H27Cl2NO3
• 平均质量: 424.36068
• 单一同位素质量: 423.13679909
• SMILES: c1(c(cc(c(c1)OC)OC)Cl)CN1CC(Cc2cc(Cl)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cc(OC)c(cc1Cl)OC)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H27Cl2NO3/c1-27-20-10-17(19(24)11-21(20)28-2)13-25-8-4-7-22(14-25,15-26)12-16-5-3-6-18(23)9-16/h3,5-6,9-11,26H,4,7-8,12-15H2,1-2H3
• InChIKey: MGAPEMLRADUNBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5901942
• LogD (pH = 7.4): 4.272082
• Log P: 4.698331
• 摩尔折射率: 114.6191 cm^3
• 极化性: 44.764996 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: 4.79
• LOG S: -3.97
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5