6-(3-hydroxypiperidin-1-yl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 626496
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: n1c(onc1CNC(=O)c1cnc(N2CC(O)CCC2)cc1)C(C)C
• Canonical SMILES: OC1CCCN(C1)c1ccc(cn1)C(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C17H23N5O3/c1-11(2)17-20-14(21-25-17)9-19-16(24)12-5-6-15(18-8-12)22-7-3-4-13(23)10-22/h5-6,8,11,13,23H,3-4,7,9-10H2,1-2H3,(H,19,24)
• InChIKey: ZHYXYHAQHLAYMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-hydroxypiperidin-1-yl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 6-(3-hydroxypiperidin-1-yl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]pyridine-3-carboxamide
• 别名: 6-(3-hydroxypiperidin-1-yl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.106512
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6500351
• LogD (pH = 7.4): 1.7344104
• Log P: 1.7356052
• 摩尔折射率: 94.5033 cm^3
• 极化性: 34.56865 Å^3
• 极化表面积: 104.38 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: 6
• 质子供体: 2
• Log P: 0.47
• LOG S: -2.12
• 极化表面积: 104.38 Å^2
• 可自由旋转的化学键: 5