6-({3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 763487
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(c(=O)[nH]c(cc1)CN1CC(c2nc(no2)CC(C)C)CCC1)C(=O)N
• Canonical SMILES: CC(Cc1noc(n1)C1CCCN(C1)Cc1ccc(c(=O)[nH]1)C(=O)N)C
• InChI: InChI=1S/C18H25N5O3/c1-11(2)8-15-21-18(26-22-15)12-4-3-7-23(9-12)10-13-5-6-14(16(19)24)17(25)20-13/h5-6,11-12H,3-4,7-10H2,1-2H3,(H2,19,24)(H,20,25)
• InChIKey: IJWDLEIBGULLAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-({3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-{[3-(3-isobutyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.171037
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0227904
• LogD (pH = 7.4): 0.64256686
• Log P: 1.0357087
• 摩尔折射率: 100.1313 cm^3
• 极化性: 36.799137 Å^3
• 极化表面积: 114.35 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: -0.31
• LOG S: -2.87
• 极化表面积: 118.11 Å^2
• 可自由旋转的化学键: 6