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

• ChemBase编号: 515035
• 分子式: C20H33ClN2O3
• 平均质量: 384.94062
• 单一同位素质量: 384.21797061
• SMILES: c1(c(c(cc(c1)Cl)OC)OC)CN1CC(N(CC(C)(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1cc(Cl)cc(c1OC)OC
• InChI: InChI=1S/C20H33ClN2O3/c1-20(2,3)14-23-8-7-22(13-17(23)6-9-24)12-15-10-16(21)11-18(25-4)19(15)26-5/h10-11,17,24H,6-9,12-14H2,1-5H3
• InChIKey: WSEGRYUGOUBQDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-(2,2-dimethylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-(2,2-dimethylpropyl)piperazin-2-yl}ethanol
• 别名: 2-[4-(5-chloro-2,3-dimethoxybenzyl)-1-(2,2-dimethylpropyl)-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): 0.018414749
• LogD (pH = 7.4): 1.6956718
• Log P: 3.1023932
• 摩尔折射率: 107.3522 cm^3
• 极化性: 42.26612 Å^3
• 极化表面积: 45.17 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: 4.29
• LOG S: -1.45
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6