5,6-dimethyl-3-{3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 688389
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(C(=O)N2CC(c3nc(no3)C(C)C)CCC2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)N1CCCC(C1)c1onc(n1)C(C)C
• InChI: InChI=1S/C18H24N4O3/c1-10(2)15-20-17(25-21-15)13-6-5-7-22(9-13)18(24)14-8-11(3)12(4)19-16(14)23/h8,10,13H,5-7,9H2,1-4H3,(H,19,23)
• InChIKey: BKMVMBAQVLAFIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-3-{3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one
• 别名: 3-{[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-piperidinyl]carbonyl}-5,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.002619
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8989763
• LogD (pH = 7.4): 1.898879
• Log P: 1.8989781
• 摩尔折射率: 96.3611 cm^3
• 极化性: 35.34491 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.28
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 3