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

• ChemBase编号: 596842
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1c(onc1CNC(=O)c1cnc(N2CC(CCC2)C)cc1)C(C)C
• Canonical SMILES: CC1CCCN(C1)c1ccc(cn1)C(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C18H25N5O2/c1-12(2)18-21-15(22-25-18)10-20-17(24)14-6-7-16(19-9-14)23-8-4-5-13(3)11-23/h6-7,9,12-13H,4-5,8,10-11H2,1-3H3,(H,20,24)
• InChIKey: XUMLMNQLCFHRIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.19313
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0782073
• LogD (pH = 7.4): 3.1667197
• Log P: 3.1679797
• 摩尔折射率: 97.6134 cm^3
• 极化性: 35.743633 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: 3.05
• LOG S: -5.54
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4