5-chloro-N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 500955
• 分子式: C17H19ClN4O3
• 平均质量: 362.81076
• 单一同位素质量: 362.11456817
• SMILES: c1(cc(c(=O)[nH]c1)Cl)C(=O)NCc1c(N2CC(O)CCC2)nccc1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C17H19ClN4O3/c18-14-7-12(9-21-17(14)25)16(24)20-8-11-3-1-5-19-15(11)22-6-2-4-13(23)10-22/h1,3,5,7,9,13,23H,2,4,6,8,10H2,(H,20,24)(H,21,25)
• InChIKey: QQELAXQNDIYJDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-6-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.24389
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.16565855
• LogD (pH = 7.4): 0.48570856
• Log P: 0.5141995
• 摩尔折射率: 96.256 cm^3
• 极化性: 35.681118 Å^3
• 极化表面积: 94.56 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: 3
• Log P: -1.56
• LOG S: -1.82
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 4