2-[1-(2-methylpropyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 600636
• 分子式: C17H29N3O
• 平均质量: 291.43166
• 单一同位素质量: 291.23106256
• SMILES: N1(C(CN(Cc2nc(ccc2)C)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1cccc(n1)C
• InChI: InChI=1S/C17H29N3O/c1-14(2)11-20-9-8-19(13-17(20)7-10-21)12-16-6-4-5-15(3)18-16/h4-6,14,17,21H,7-13H2,1-3H3
• InChIKey: UIPOGUXPJRXWEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-methylpropyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(2-methylpropyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{1-isobutyl-4-[(6-methyl-2-pyridinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7833419
• LogD (pH = 7.4): -0.108843796
• Log P: 1.4308598
• 摩尔折射率: 87.1353 cm^3
• 极化性: 34.40472 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -1.76
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5