4-{[2-(4-fluorophenyl)-6-methylquinolin-3-yl]methyl}-1-methylpiperazin-2-one

• ChemBase编号: 532272
• 分子式: C22H22FN3O
• 平均质量: 363.4279832
• 单一同位素质量: 363.17469056
• SMILES: n1c(c(cc2c1ccc(c2)C)CN1CC(=O)N(CC1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nc2ccc(cc2cc1CN1CCN(C(=O)C1)C)C
• InChI: InChI=1S/C22H22FN3O/c1-15-3-8-20-17(11-15)12-18(13-26-10-9-25(2)21(27)14-26)22(24-20)16-4-6-19(23)7-5-16/h3-8,11-12H,9-10,13-14H2,1-2H3
• InChIKey: LEFAGSVMBKIDSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(4-fluorophenyl)-6-methylquinolin-3-yl]methyl}-1-methylpiperazin-2-one
• IUPAC传统名: 4-{[2-(4-fluorophenyl)-6-methylquinolin-3-yl]methyl}-1-methylpiperazin-2-one
• 别名: 4-{[2-(4-fluorophenyl)-6-methyl-3-quinolinyl]methyl}-1-methyl-2-piperazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5353382
• LogD (pH = 7.4): 3.6381056
• Log P: 3.7083642
• 摩尔折射率: 104.275 cm^3
• 极化性: 42.392212 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.91
• LOG S: -4.33
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3