4-(7-methoxy-4-methylquinolin-2-yl)-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 864826
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(N2CC(=O)N(Cc3ccc(cc3)C)CC2)nc2c(c(c1)C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)nc(cc2C)N1CCN(C(=O)C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C23H25N3O2/c1-16-4-6-18(7-5-16)14-26-11-10-25(15-23(26)27)22-12-17(2)20-9-8-19(28-3)13-21(20)24-22/h4-9,12-13H,10-11,14-15H2,1-3H3
• InChIKey: HACYUCALJHVIRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(7-methoxy-4-methylquinolin-2-yl)-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(7-methoxy-4-methylquinolin-2-yl)-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-(7-methoxy-4-methyl-2-quinolinyl)-1-(4-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.464382
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.101604
• LogD (pH = 7.4): 4.260492
• Log P: 4.3739142
• 摩尔折射率: 111.6108 cm^3
• 极化性: 43.419872 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: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.22
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4