3-{[3-(2,5-difluorobenzoyl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 443381
• 分子式: C22H20F2N2O2
• 平均质量: 382.4032064
• 单一同位素质量: 382.14928433
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)CN1CC(C(=O)c2c(ccc(c2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C1CCCN(C1)Cc1cc2ccccc2[nH]c1=O)F
• InChI: InChI=1S/C22H20F2N2O2/c23-17-7-8-19(24)18(11-17)21(27)15-5-3-9-26(12-15)13-16-10-14-4-1-2-6-20(14)25-22(16)28/h1-2,4,6-8,10-11,15H,3,5,9,12-13H2,(H,25,28)
• InChIKey: PFFMGRPSGXJMGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(2,5-difluorobenzoyl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[3-(2,5-difluorobenzoyl)piperidin-1-yl]methyl}-1H-quinolin-2-one
• 别名: 3-{[3-(2,5-difluorobenzoyl)piperidin-1-yl]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.549953
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7903128
• LogD (pH = 7.4): 3.3861866
• Log P: 3.6893291
• 摩尔折射率: 105.6156 cm^3
• 极化性: 38.82446 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: 3
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.97
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 4