3-chloro-1-{2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-5-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 530979
• 分子式: C16H16ClF3N4O2
• 平均质量: 388.7720496
• 单一同位素质量: 388.09138811
• SMILES: c1(cn(c(=O)c(c1)Cl)CC(=O)N1CCC(c2ncc[nH]2)CC1)C(F)(F)F
• Canonical SMILES: O=C(N1CCC(CC1)c1ncc[nH]1)Cn1cc(cc(c1=O)Cl)C(F)(F)F
• InChI: InChI=1S/C16H16ClF3N4O2/c17-12-7-11(16(18,19)20)8-24(15(12)26)9-13(25)23-5-1-10(2-6-23)14-21-3-4-22-14/h3-4,7-8,10H,1-2,5-6,9H2,(H,21,22)
• InChIKey: RRLCVXQBVOILSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.895965
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.13354594
• LogD (pH = 7.4): 0.8565548
• Log P: 0.9018017
• 摩尔折射率: 89.8397 cm^3
• 极化性: 32.92931 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.29
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4