2-{4-[(6-methylpyridin-2-yl)methyl]-1-(propan-2-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 384884
• 分子式: C16H27N3O
• 平均质量: 277.40508
• 单一同位素质量: 277.2154125
• SMILES: N1(C(CN(Cc2nc(ccc2)C)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1cccc(n1)C
• InChI: InChI=1S/C16H27N3O/c1-13(2)19-9-8-18(12-16(19)7-10-20)11-15-6-4-5-14(3)17-15/h4-6,13,16,20H,7-12H2,1-3H3
• InChIKey: TVLFFJXPARGLLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0449736
• LogD (pH = 7.4): -0.26664975
• Log P: 0.9599396
• 摩尔折射率: 82.5585 cm^3
• 极化性: 32.56005 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -0.62
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4