1-{2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-oxoethyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 545414
• 分子式: C16H17F3N4O3
• 平均质量: 370.3263896
• 单一同位素质量: 370.12527508
• SMILES: c1(c(=O)n(CC(=O)N2CCC(c3nc(on3)C)CC2)ccc1)C(F)(F)F
• Canonical SMILES: O=C(N1CCC(CC1)c1noc(n1)C)Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C16H17F3N4O3/c1-10-20-14(21-26-10)11-4-7-22(8-5-11)13(24)9-23-6-2-3-12(15(23)25)16(17,18)19/h2-3,6,11H,4-5,7-9H2,1H3
• InChIKey: IXGQEXPMVSNTMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-oxoethyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-oxoethyl}-3-(trifluoromethyl)pyridin-2-one
• 别名: 1-{2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-oxoethyl}-3-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.294325
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1455895
• LogD (pH = 7.4): 1.1455895
• Log P: 1.1455895
• 摩尔折射率: 87.4092 cm^3
• 极化性: 31.183275 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.56
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 4