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

• ChemBase编号: 545433
• 分子式: C23H24FN3O
• 平均质量: 377.4545632
• 单一同位素质量: 377.19034062
• SMILES: n1c(c(CN2C(C(=O)NCC2)CC)cc2c1ccc(c2)C)c1ccc(cc1)F
• Canonical SMILES: CCC1C(=O)NCCN1Cc1cc2cc(C)ccc2nc1c1ccc(cc1)F
• InChI: InChI=1S/C23H24FN3O/c1-3-21-23(28)25-10-11-27(21)14-18-13-17-12-15(2)4-9-20(17)26-22(18)16-5-7-19(24)8-6-16/h4-9,12-13,21H,3,10-11,14H2,1-2H3,(H,25,28)
• InChIKey: KWVGCCMUIHGDGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8773365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0332491
• LogD (pH = 7.4): 4.4202876
• Log P: 4.575975
• 摩尔折射率: 108.3962 cm^3
• 极化性: 44.238388 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.41
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4