3-(3-fluorophenyl)-4-[(8-methylquinolin-5-yl)methyl]piperazin-2-one

• ChemBase编号: 458743
• 分子式: C21H20FN3O
• 平均质量: 349.4014032
• 单一同位素质量: 349.1590405
• SMILES: N1(C(C(=O)NCC1)c1cc(F)ccc1)Cc1c2c(nccc2)c(cc1)C
• Canonical SMILES: Fc1cccc(c1)C1C(=O)NCCN1Cc1ccc(c2c1cccn2)C
• InChI: InChI=1S/C21H20FN3O/c1-14-7-8-16(18-6-3-9-23-19(14)18)13-25-11-10-24-21(26)20(25)15-4-2-5-17(22)12-15/h2-9,12,20H,10-11,13H2,1H3,(H,24,26)
• InChIKey: GYXDBHYBSLQPQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-4-[(8-methylquinolin-5-yl)methyl]piperazin-2-one
• IUPAC传统名: 3-(3-fluorophenyl)-4-[(8-methylquinolin-5-yl)methyl]piperazin-2-one
• 别名: 3-(3-fluorophenyl)-4-[(8-methylquinolin-5-yl)methyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.488681
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.843249
• LogD (pH = 7.4): 3.3745623
• Log P: 3.3880417
• 摩尔折射率: 98.972 cm^3
• 极化性: 39.16165 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: 1.86
• LOG S: -3.34
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3