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

• ChemBase编号: 485973
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: c1(c(=O)c2c([nH]c1)c(F)ccc2)C(=O)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1c[nH]c2c(c1=O)cccc2F
• InChI: InChI=1S/C20H21FN4O2/c1-2-24-11-8-22-19(24)13-6-9-25(10-7-13)20(27)15-12-23-17-14(18(15)26)4-3-5-16(17)21/h3-5,8,11-13H,2,6-7,9-10H2,1H3,(H,23,26)
• InChIKey: NBEIZNGDUDJSCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-8-fluoro-1,4-dihydroquinolin-4-one
• IUPAC传统名: 3-[4-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-8-fluoro-1H-quinolin-4-one
• 别名: 3-{[4-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-8-fluoro-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 7.141389
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4816321
• LogD (pH = 7.4): 1.6930319
• Log P: 1.8538009
• 摩尔折射率: 101.762 cm^3
• 极化性: 37.308308 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: 2.44
• LOG S: -3.97
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3