1-[(2-aminopyridin-3-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 434869
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(c(nccc1)N)CN1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)Cc1cccnc1N
• InChI: InChI=1S/C17H22N4O/c1-13-4-5-15(20-11-13)17(22)6-9-21(10-7-17)12-14-3-2-8-19-16(14)18/h2-5,8,11,22H,6-7,9-10,12H2,1H3,(H2,18,19)
• InChIKey: SYVORVKVFDEYSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-aminopyridin-3-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-[(2-aminopyridin-3-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[(2-aminopyridin-3-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.399262
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1753496
• LogD (pH = 7.4): 0.59529626
• Log P: 1.1104025
• 摩尔折射率: 88.1965 cm^3
• 极化性: 33.488865 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.4
• LOG S: -0.03
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 3