4-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 406528
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: N1(C(=O)CN(Cc2nc3c(c(c2)O)cc(cc3)F)CC1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)Cc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C22H22FN3O2/c1-15-2-4-16(5-3-15)12-26-9-8-25(14-22(26)28)13-18-11-21(27)19-10-17(23)6-7-20(19)24-18/h2-7,10-11H,8-9,12-14H2,1H3,(H,24,27)
• InChIKey: VKPCRAPGRSQBGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]-1-(4-methylbenzyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 9.940293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1214082
• LogD (pH = 7.4): 3.1756392
• Log P: 3.177668
• 摩尔折射率: 105.5821 cm^3
• 极化性: 41.60165 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.83
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4