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

• ChemBase编号: 475643
• 分子式: C20H33ClN2O3
• 平均质量: 384.94062
• 单一同位素质量: 384.21797061
• SMILES: c1(c(c(CN2CC(N(CC2)CCC(C)C)CCO)ccc1OC)Cl)OC
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1ccc(c(c1Cl)OC)OC
• InChI: InChI=1S/C20H33ClN2O3/c1-15(2)7-9-23-11-10-22(14-17(23)8-12-24)13-16-5-6-18(25-3)20(26-4)19(16)21/h5-6,15,17,24H,7-14H2,1-4H3
• InChIKey: BZRTWOGGYFAFOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-(3-methylbutyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-(3-methylbutyl)piperazin-2-yl}ethanol
• 别名: 2-[4-(2-chloro-3,4-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): -0.1255184
• LogD (pH = 7.4): 1.452976
• Log P: 3.0910072
• 摩尔折射率: 107.6321 cm^3
• 极化性: 42.29594 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: -1.74
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6