1-ethyl-6,7,8-trifluoro-3-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase编号: 688490
• 分子式: C20H19F3N4O2
• 平均质量: 404.3856696
• 单一同位素质量: 404.14601053
• SMILES: c1(c(=O)c2c(n(c1)CC)c(c(c(c2)F)F)F)C(=O)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: CCn1cc(C(=O)N2CCC(CC2)c2[nH]ccn2)c(=O)c2c1c(F)c(F)c(c2)F
• InChI: InChI=1S/C20H19F3N4O2/c1-2-26-10-13(18(28)12-9-14(21)15(22)16(23)17(12)26)20(29)27-7-3-11(4-8-27)19-24-5-6-25-19/h5-6,9-11H,2-4,7-8H2,1H3,(H,24,25)
• InChIKey: HIDCPVPQEANBHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-6,7,8-trifluoro-3-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1-ethyl-6,7,8-trifluoro-3-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]quinolin-4-one
• 别名: 1-ethyl-6,7,8-trifluoro-3-{[4-(1H-imidazol-2-yl)piperidin-1-yl]carbonyl}quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 12.896138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3044696
• LogD (pH = 7.4): 2.0274787
• Log P: 2.0727255
• 摩尔折射率: 101.5329 cm^3
• 极化性: 36.895447 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.31
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3