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

• ChemBase编号: 361060
• 分子式: C20H31ClN2O3
• 平均质量: 382.92474
• 单一同位素质量: 382.20232054
• SMILES: c1(c(c(CN2CC(N(CC=C(C)C)CC2)CCO)ccc1OC)Cl)OC
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1ccc(c(c1Cl)OC)OC
• InChI: InChI=1S/C20H31ClN2O3/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/h5-7,17,24H,8-14H2,1-4H3
• InChIKey: NOXNXBAMWDNAQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 3.91
• LOG S: -1.85
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5

JChem

• LogD (pH = 5.5): 0.2580436
• LogD (pH = 7.4): 2.0312104
• Log P: 2.8413353
• 摩尔折射率: 108.3281 cm^3
• 极化性: 42.05344 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
• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1