4-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-7-fluoro-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 723089
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: C(=O)(C1c2c(NC(=O)C1)cc(cc2)F)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)C1CC(=O)Nc2c1ccc(c2)F
• InChI: InChI=1S/C20H23FN4O2/c1-2-24-10-7-22-19(24)13-5-8-25(9-6-13)20(27)16-12-18(26)23-17-11-14(21)3-4-15(16)17/h3-4,7,10-11,13,16H,2,5-6,8-9,12H2,1H3,(H,23,26)
• InChIKey: QJORKELHZOGWCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.69474936
• LogD (pH = 7.4): 1.3464543
• Log P: 1.3772557
• 摩尔折射率: 101.0948 cm^3
• 极化性: 37.559734 Å^3
• 极化表面积: 67.23 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: 1.64
• LOG S: -3.3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3