4-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 726528
• 分子式: C24H25FN2O2
• 平均质量: 392.4659032
• 单一同位素质量: 392.19000627
• SMILES: c1(C(=O)N2CC(CCc3ccc(F)cc3)CCC2)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1cc(=O)[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C24H25FN2O2/c1-16-4-11-22-20(13-16)21(14-23(28)26-22)24(29)27-12-2-3-18(15-27)6-5-17-7-9-19(25)10-8-17/h4,7-11,13-14,18H,2-3,5-6,12,15H2,1H3,(H,26,28)
• InChIKey: VWLGJGCEPAOTKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-6-methyl-1H-quinolin-2-one
• 别名: 4-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-6-methyl-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.629296
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.6230416
• LogD (pH = 7.4): 4.6230426
• Log P: 4.6230426
• 摩尔折射率: 114.0622 cm^3
• 极化性: 42.289333 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: 4.35
• LOG S: -5.78
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 4