4-(6-ethyl-2-methylquinoline-4-carbonyl)-1-phenylpiperazin-2-one

• ChemBase编号: 489371
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: C(=O)(N1CC(=O)N(CC1)c1ccccc1)c1c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C23H23N3O2/c1-3-17-9-10-21-19(14-17)20(13-16(2)24-21)23(28)25-11-12-26(22(27)15-25)18-7-5-4-6-8-18/h4-10,13-14H,3,11-12,15H2,1-2H3
• InChIKey: BDPSHLXBLXYTMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-ethyl-2-methylquinoline-4-carbonyl)-1-phenylpiperazin-2-one
• IUPAC传统名: 4-(6-ethyl-2-methylquinoline-4-carbonyl)-1-phenylpiperazin-2-one
• 别名: 4-[(6-ethyl-2-methyl-4-quinolinyl)carbonyl]-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.291825
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1183038
• LogD (pH = 7.4): 3.123019
• Log P: 3.1230795
• 摩尔折射率: 108.5936 cm^3
• 极化性: 42.58844 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.24
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3