4-(2-cyclopropylquinoline-4-carbonyl)-6-methyl-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 330274
• 分子式: C25H25N3O2
• 平均质量: 399.4849
• 单一同位素质量: 399.19467706
• SMILES: N1(C(=O)CN(C(=O)c2cc(nc3c2cccc3)C2CC2)CC1C)c1c(C)cccc1
• Canonical SMILES: CC1CN(CC(=O)N1c1ccccc1C)C(=O)c1cc(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C25H25N3O2/c1-16-7-3-6-10-23(16)28-17(2)14-27(15-24(28)29)25(30)20-13-22(18-11-12-18)26-21-9-5-4-8-19(20)21/h3-10,13,17-18H,11-12,14-15H2,1-2H3
• InChIKey: VSDCHIYRTKXTCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-cyclopropylquinoline-4-carbonyl)-6-methyl-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(2-cyclopropylquinoline-4-carbonyl)-6-methyl-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-[(2-cyclopropyl-4-quinolinyl)carbonyl]-6-methyl-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.268
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8734343
• LogD (pH = 7.4): 3.8748636
• Log P: 3.874882
• 摩尔折射率: 115.8106 cm^3
• 极化性: 45.544563 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: 4.93
• LOG S: -5.31
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3