1-(2-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-1,4-dihydroquinolin-4-one

• ChemBase编号: 726044
• 分子式: C24H25FN2O2
• 平均质量: 392.4659032
• 单一同位素质量: 392.19000627
• SMILES: n1(c2c(c(=O)cc1)cccc2)CC(=O)N1CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)Cn1ccc(=O)c2c1cccc2
• InChI: InChI=1S/C24H25FN2O2/c25-20-11-9-18(10-12-20)7-8-19-4-3-14-27(16-19)24(29)17-26-15-13-23(28)21-5-1-2-6-22(21)26/h1-2,5-6,9-13,15,19H,3-4,7-8,14,16-17H2
• InChIKey: BZOOIMOJUDGDIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.67869
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.285237
• LogD (pH = 7.4): 4.2852373
• Log P: 4.2852373
• 摩尔折射率: 113.0807 cm^3
• 极化性: 42.29243 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.61
• LOG S: -5.14
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 5