7-fluoro-4-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 587505
• 分子式: C23H22F2N2O2
• 平均质量: 396.4297864
• 单一同位素质量: 396.16493439
• SMILES: c1(C(=O)N2CC(CCc3ccc(F)cc3)CCC2)c2c([nH]c(=O)c1)cc(cc2)F
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1cc(=O)[nH]c2c1ccc(c2)F
• InChI: InChI=1S/C23H22F2N2O2/c24-17-7-5-15(6-8-17)3-4-16-2-1-11-27(14-16)23(29)20-13-22(28)26-21-12-18(25)9-10-19(20)21/h5-10,12-13,16H,1-4,11,14H2,(H,26,28)
• InChIKey: YLJPTLUSJGZXQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-4-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-4-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-1H-quinolin-2-one
• 别名: 7-fluoro-4-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 12.988801
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.252322
• LogD (pH = 7.4): 4.252322
• Log P: 4.252323
• 摩尔折射率: 109.2374 cm^3
• 极化性: 40.217438 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 4.33
• LOG S: -5.79
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 4