4-{[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl}piperazin-2-one

• ChemBase编号: 668446
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: n1c(c(cc2c1cc(cc2)C)CN1CC(=O)NCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(C)ccc2cc1CN1CCNC(=O)C1
• InChI: InChI=1S/C22H23N3O2/c1-15-3-4-17-12-18(13-25-10-9-23-21(26)14-25)22(24-20(17)11-15)16-5-7-19(27-2)8-6-16/h3-8,11-12H,9-10,13-14H2,1-2H3,(H,23,26)
• InChIKey: CWRQRNZZCLDSFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl}piperazin-2-one
• IUPAC传统名: 4-{[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl}piperazin-2-one
• 别名: 4-{[2-(4-methoxyphenyl)-7-methyl-3-quinolinyl]methyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.269095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.123791
• LogD (pH = 7.4): 3.1302931
• Log P: 3.184315
• 摩尔折射率: 105.6251 cm^3
• 极化性: 43.458694 Å^3
• 极化表面积: 54.46 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: 1.74
• LOG S: -3.32
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4