2-{4-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(3-methylbutyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 417895
• 分子式: C20H33ClN2O3
• 平均质量: 384.94062
• 单一同位素质量: 384.21797061
• SMILES: N1(C(CN(Cc2cc(c(c(c2)OC)OC)Cl)CC1)CCO)CCC(C)C
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1cc(Cl)c(c(c1)OC)OC
• InChI: InChI=1S/C20H33ClN2O3/c1-15(2)5-7-23-9-8-22(14-17(23)6-10-24)13-16-11-18(21)20(26-4)19(12-16)25-3/h11-12,15,17,24H,5-10,13-14H2,1-4H3
• InChIKey: JZEVVYVAIVYFNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(3-methylbutyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(3-methylbutyl)piperazin-2-yl}ethanol
• 别名: 2-[4-(3-chloro-4,5-dimethoxybenzyl)-1-(3-methylbutyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14888372
• LogD (pH = 7.4): 1.4047021
• Log P: 3.0910072
• 摩尔折射率: 107.6321 cm^3
• 极化性: 42.292377 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.19
• LOG S: -1.31
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6