N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-6-methylpyridine-2-carboxamide

• ChemBase编号: 559472
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N1(c2c(CNC(=O)c3nc(ccc3)C)cccn2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)c1cccc(n1)C
• InChI: InChI=1S/C18H22N4O2/c1-13-5-2-8-16(21-13)18(24)20-11-14-6-3-9-19-17(14)22-10-4-7-15(23)12-22/h2-3,5-6,8-9,15,23H,4,7,10-12H2,1H3,(H,20,24)
• InChIKey: KUONEPDZEXNMSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-6-methylpyridine-2-carboxamide
• IUPAC传统名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-6-methylpyridine-2-carboxamide
• 别名: N-{[2-(3-hydroxy-1-piperidinyl)-3-pyridinyl]methyl}-6-methyl-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.4183
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6519942
• LogD (pH = 7.4): 1.3088558
• Log P: 1.3318748
• 摩尔折射率: 92.797 cm^3
• 极化性: 34.812744 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.88
• LOG S: -4.29
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4