1-phenyl-4-(2,6,8-trimethylquinoline-4-carbonyl)piperazin-2-one

• ChemBase编号: 563787
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccccc2)c2c(nc(c1)C)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)C)C(=O)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C23H23N3O2/c1-15-11-16(2)22-19(12-15)20(13-17(3)24-22)23(28)25-9-10-26(21(27)14-25)18-7-5-4-6-8-18/h4-8,11-13H,9-10,14H2,1-3H3
• InChIKey: IQHBCNZOMRFPSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-4-(2,6,8-trimethylquinoline-4-carbonyl)piperazin-2-one
• IUPAC传统名: 1-phenyl-4-(2,6,8-trimethylquinoline-4-carbonyl)piperazin-2-one
• 别名: 1-phenyl-4-[(2,6,8-trimethyl-4-quinolinyl)carbonyl]-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): 3.187061
• LogD (pH = 7.4): 3.1918705
• Log P: 3.1919322
• 摩尔折射率: 109.0338 cm^3
• 极化性: 42.51047 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.18
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2