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

• ChemBase编号: 709008
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: n1c(onc1CNC(=O)c1cnc(N2CC(C(=O)N)CCC2)cc1)C(C)C
• Canonical SMILES: NC(=O)C1CCCN(C1)c1ccc(cn1)C(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C18H24N6O3/c1-11(2)18-22-14(23-27-18)9-21-17(26)12-5-6-15(20-8-12)24-7-3-4-13(10-24)16(19)25/h5-6,8,11,13H,3-4,7,9-10H2,1-2H3,(H2,19,25)(H,21,26)
• InChIKey: PIYCMRCGQJHHKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.175348
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.314939
• LogD (pH = 7.4): 1.4025488
• Log P: 1.4037945
• 摩尔折射率: 101.0499 cm^3
• 极化性: 37.015198 Å^3
• 极化表面积: 127.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.07
• LOG S: -3.29
• 极化表面积: 127.24 Å^2
• 可自由旋转的化学键: 6