4-[(4-hydroxyquinolin-2-yl)methyl]-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase编号: 447719
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: N1(C(=O)CN(Cc2nc3c(c(c2)O)cccc3)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C21H21N3O3/c1-27-17-6-4-5-16(12-17)24-10-9-23(14-21(24)26)13-15-11-20(25)18-7-2-3-8-19(18)22-15/h2-8,11-12H,9-10,13-14H2,1H3,(H,22,25)
• InChIKey: VIFFMMJUAWEUOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-hydroxyquinolin-2-yl)methyl]-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-[(4-hydroxyquinolin-2-yl)methyl]-1-(3-methoxyphenyl)piperazin-2-one
• 别名: 4-[(4-hydroxy-2-quinolinyl)methyl]-1-(3-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 10.021252
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.254624
• LogD (pH = 7.4): 2.295746
• Log P: 2.297359
• 摩尔折射率: 101.9527 cm^3
• 极化性: 40.862083 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.35
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4