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

• ChemBase编号: 732399
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1c(onc1CNC(=O)c1cnc(N2CCCCC2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)N1CCCCC1)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C17H23N5O2/c1-12(2)17-20-14(21-24-17)11-19-16(23)13-6-7-15(18-10-13)22-8-4-3-5-9-22/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H,19,23)
• InChIKey: FPPGAEILYIQKCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.193636
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.696811
• LogD (pH = 7.4): 2.7858112
• Log P: 2.787079
• 摩尔折射率: 93.1418 cm^3
• 极化性: 33.909817 Å^3
• 极化表面积: 84.15 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: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.5
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5