4-(7-fluoro-2-methylquinoline-4-carbonyl)-3-methyl-1-phenylpiperazin-2-one

• ChemBase编号: 609612
• 分子式: C22H20FN3O2
• 平均质量: 377.4115032
• 单一同位素质量: 377.15395512
• SMILES: N1(C(=O)c2c3c(nc(c2)C)cc(cc3)F)C(C(=O)N(CC1)c1ccccc1)C
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCN(C(=O)C1C)c1ccccc1)C
• InChI: InChI=1S/C22H20FN3O2/c1-14-12-19(18-9-8-16(23)13-20(18)24-14)22(28)25-10-11-26(21(27)15(25)2)17-6-4-3-5-7-17/h3-9,12-13,15H,10-11H2,1-2H3
• InChIKey: QFZSZAWNCVVQPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(7-fluoro-2-methylquinoline-4-carbonyl)-3-methyl-1-phenylpiperazin-2-one
• IUPAC传统名: 4-(7-fluoro-2-methylquinoline-4-carbonyl)-3-methyl-1-phenylpiperazin-2-one
• 别名: 4-[(7-fluoro-2-methyl-4-quinolinyl)carbonyl]-3-methyl-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.307861
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8754718
• LogD (pH = 7.4): 2.8765419
• Log P: 2.8765557
• 摩尔折射率: 103.6617 cm^3
• 极化性: 40.46012 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.99
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2