2-{4-[(3,4-dimethoxypyridin-2-yl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 679333
• 分子式: C18H31N3O3
• 平均质量: 337.45704
• 单一同位素质量: 337.23654187
• SMILES: N1(C(CN(Cc2c(c(ccn2)OC)OC)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1nccc(c1OC)OC
• InChI: InChI=1S/C18H31N3O3/c1-14(2)11-21-9-8-20(12-15(21)6-10-22)13-16-18(24-4)17(23-3)5-7-19-16/h5,7,14-15,22H,6,8-13H2,1-4H3
• InChIKey: ZYJSOAYUIKPOEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3,4-dimethoxypyridin-2-yl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3,4-dimethoxypyridin-2-yl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethanol
• 别名: 2-{4-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-isobutyl-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2233043
• LogD (pH = 7.4): -0.40337718
• Log P: 0.9841471
• 摩尔折射率: 95.4702 cm^3
• 极化性: 37.664024 Å^3
• 极化表面积: 58.06 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: 6
• 质子供体: 1
• Log P: 0.85
• LOG S: -1.38
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 8