4-[(6-fluoroquinolin-2-yl)methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one

• ChemBase编号: 580847
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: C1(=O)N(CCN(C1C)Cc1nc2c(cc(cc2)F)cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)Cc1ccc2c(n1)ccc(c2)F
• InChI: InChI=1S/C22H22FN3O2/c1-15-22(27)26(19-6-8-20(28-2)9-7-19)12-11-25(15)14-18-5-3-16-13-17(23)4-10-21(16)24-18/h3-10,13,15H,11-12,14H2,1-2H3
• InChIKey: IPSPPVSWMFXOLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-fluoroquinolin-2-yl)methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• IUPAC传统名: 4-[(6-fluoroquinolin-2-yl)methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• 别名: 4-[(6-fluoro-2-quinolinyl)methyl]-1-(4-methoxyphenyl)-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.565216
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1224532
• LogD (pH = 7.4): 3.3094008
• Log P: 3.3123903
• 摩尔折射率: 104.6821 cm^3
• 极化性: 41.740875 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 2.88
• LOG S: -4.43
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4