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

• ChemBase编号: 547408
• 分子式: C22H22FN3O
• 平均质量: 363.4279832
• 单一同位素质量: 363.17469056
• SMILES: n1c(c(CN2C(C(=O)NCC2)C)cc2c1ccc(c2)C)c1ccc(cc1)F
• Canonical SMILES: O=C1NCCN(C1C)Cc1cc2cc(C)ccc2nc1c1ccc(cc1)F
• InChI: InChI=1S/C22H22FN3O/c1-14-3-8-20-17(11-14)12-18(13-26-10-9-24-22(27)15(26)2)21(25-20)16-4-6-19(23)7-5-16/h3-8,11-12,15H,9-10,13H2,1-2H3,(H,24,27)
• InChIKey: FKAZDRQVYMGKDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.836632
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8114686
• LogD (pH = 7.4): 3.9713023
• Log P: 4.0534525
• 摩尔折射率: 103.8722 cm^3
• 极化性: 42.392212 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: 2.35
• LOG S: -3.86
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3