4-{[2-(4-fluorophenyl)-6-methylquinolin-3-yl]methyl}piperazin-2-one

• ChemBase编号: 388928
• 分子式: C21H20FN3O
• 平均质量: 349.4014032
• 单一同位素质量: 349.1590405
• SMILES: n1c(c(cc2c1ccc(c2)C)CN1CC(=O)NCC1)c1ccc(cc1)F
• Canonical SMILES: O=C1NCCN(C1)Cc1cc2cc(C)ccc2nc1c1ccc(cc1)F
• InChI: InChI=1S/C21H20FN3O/c1-14-2-7-19-16(10-14)11-17(12-25-9-8-23-20(26)13-25)21(24-19)15-3-5-18(22)6-4-15/h2-7,10-11H,8-9,12-13H2,1H3,(H,23,26)
• InChIKey: MOPRHYDMKWFDAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(4-fluorophenyl)-6-methylquinolin-3-yl]methyl}piperazin-2-one
• IUPAC传统名: 4-{[2-(4-fluorophenyl)-6-methylquinolin-3-yl]methyl}piperazin-2-one
• 别名: 4-{[2-(4-fluorophenyl)-6-methyl-3-quinolinyl]methyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.840123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.488072
• LogD (pH = 7.4): 3.4383385
• Log P: 3.484688
• 摩尔折射率: 99.3783 cm^3
• 极化性: 40.54611 Å^3
• 极化表面积: 45.23 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: 1.86
• LOG S: -3.34
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3