3-(3-fluorophenyl)-4-[(4-hydroxy-6-methylquinolin-2-yl)methyl]piperazin-2-one

• ChemBase编号: 654010
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: N1(C(C(=O)NCC1)c1cc(F)ccc1)Cc1nc2c(c(c1)O)cc(cc2)C
• Canonical SMILES: O=C1NCCN(C1c1cccc(c1)F)Cc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C21H20FN3O2/c1-13-5-6-18-17(9-13)19(26)11-16(24-18)12-25-8-7-23-21(27)20(25)14-3-2-4-15(22)10-14/h2-6,9-11,20H,7-8,12H2,1H3,(H,23,27)(H,24,26)
• InChIKey: HRASLOKCTMOBDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-4-[(4-hydroxy-6-methylquinolin-2-yl)methyl]piperazin-2-one
• IUPAC传统名: 3-(3-fluorophenyl)-4-[(4-hydroxy-6-methylquinolin-2-yl)methyl]piperazin-2-one
• 别名: 3-(3-fluorophenyl)-4-[(4-hydroxy-6-methylquinolin-2-yl)methyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 10.241319
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1506784
• LogD (pH = 7.4): 3.1651318
• Log P: 3.1659484
• 摩尔折射率: 100.4307 cm^3
• 极化性: 39.75622 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.76
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3