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

• ChemBase编号: 674234
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n1c(onc1CNC(=O)c1cnc(NC2CCNCC2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)NC1CCNCC1)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C17H24N6O2/c1-11(2)17-22-15(23-25-17)10-20-16(24)12-3-4-14(19-9-12)21-13-5-7-18-8-6-13/h3-4,9,11,13,18H,5-8,10H2,1-2H3,(H,19,21)(H,20,24)
• InChIKey: CEBOAVBVBINFDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(piperidin-4-yl)amino]-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-4-ylamino)pyridine-3-carboxamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-(piperidin-4-ylamino)nicotinamide

理论计算性质

JChem

• Log P: 0.9721822
• 摩尔折射率: 96.9214 cm^3
• 极化性: 35.43981 Å^3
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.213875
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.4883552
• LogD (pH = 7.4): -1.5452286

Provided by Chembridge

• Log P: 1.33
• LOG S: -2.85
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 3