4-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-6-fluoro-1,2-dihydroquinolin-2-one

• ChemBase编号: 685604
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CC)CC2)c2c([nH]c(=O)c1)ccc(c2)F
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1cc(=O)[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C20H21FN4O2/c1-2-24-10-7-22-19(24)13-5-8-25(9-6-13)20(27)16-12-18(26)23-17-4-3-14(21)11-15(16)17/h3-4,7,10-13H,2,5-6,8-9H2,1H3,(H,23,26)
• InChIKey: ASICFNDOVPQGTC-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]-6-fluoro-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-[4-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-6-fluoro-1H-quinolin-2-one
• 别名: 4-{[4-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-6-fluoro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.561343
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0436149
• LogD (pH = 7.4): 1.6953207
• Log P: 1.7261219
• 摩尔折射率: 101.9474 cm^3
• 极化性: 37.378803 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: 1.56
• LOG S: -3.22
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3