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

• ChemBase编号: 407656
• 分子式: C17H19F3N4O3
• 平均质量: 384.3529696
• 单一同位素质量: 384.14092515
• SMILES: c1(c(=O)n(CC(=O)N2CCC(Cc3nc(on3)C)CC2)ccc1)C(F)(F)F
• Canonical SMILES: O=C(N1CCC(CC1)Cc1noc(n1)C)Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C17H19F3N4O3/c1-11-21-14(22-27-11)9-12-4-7-23(8-5-12)15(25)10-24-6-2-3-13(16(24)26)17(18,19)20/h2-3,6,12H,4-5,7-10H2,1H3
• InChIKey: FQEBUJYMOUJSBE-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)methyl]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)methyl]piperidin-1-yl}-2-oxoethyl)-3-(trifluoromethyl)pyridin-2-one
• 别名: 1-(2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)-3-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.294582
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3370976
• LogD (pH = 7.4): 1.337098
• Log P: 1.337098
• 摩尔折射率: 91.9843 cm^3
• 极化性: 32.91427 Å^3
• 极化表面积: 79.54 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: 0
• Log P: 1.04
• LOG S: -2.89
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 5