4-{[2-(3-chlorophenyl)-7-fluoroquinolin-3-yl]methyl}-3-methylpiperazin-2-one

• ChemBase编号: 343620
• 分子式: C21H19ClFN3O
• 平均质量: 383.8464632
• 单一同位素质量: 383.12006814
• SMILES: n1c(c(CN2C(C(=O)NCC2)C)cc2c1cc(cc2)F)c1cc(Cl)ccc1
• Canonical SMILES: O=C1NCCN(C1C)Cc1cc2ccc(cc2nc1c1cccc(c1)Cl)F
• InChI: InChI=1S/C21H19ClFN3O/c1-13-21(27)24-7-8-26(13)12-16-9-14-5-6-18(23)11-19(14)25-20(16)15-3-2-4-17(22)10-15/h2-6,9-11,13H,7-8,12H2,1H3,(H,24,27)
• InChIKey: KERWVBAQLBOKGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3-chlorophenyl)-7-fluoroquinolin-3-yl]methyl}-3-methylpiperazin-2-one
• IUPAC传统名: 4-{[2-(3-chlorophenyl)-7-fluoroquinolin-3-yl]methyl}-3-methylpiperazin-2-one
• 别名: 4-{[2-(3-chlorophenyl)-7-fluoro-3-quinolinyl]methyl}-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.187449
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0012748
• LogD (pH = 7.4): 4.078418
• Log P: 4.1440754
• 摩尔折射率: 103.6358 cm^3
• 极化性: 42.45747 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: 2.7
• LOG S: -4.3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3