3-butyl-4-(6-ethyl-2-methylquinoline-4-carbonyl)-1-methylpiperazin-2-one

• ChemBase编号: 738229
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(C(=O)c2c3c(nc(c2)C)ccc(c3)CC)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1cc(C)nc2c1cc(CC)cc2
• InChI: InChI=1S/C22H29N3O2/c1-5-7-8-20-22(27)24(4)11-12-25(20)21(26)18-13-15(3)23-19-10-9-16(6-2)14-17(18)19/h9-10,13-14,20H,5-8,11-12H2,1-4H3
• InChIKey: UEIIPJJIXNWRCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-(6-ethyl-2-methylquinoline-4-carbonyl)-1-methylpiperazin-2-one
• IUPAC传统名: 3-butyl-4-(6-ethyl-2-methylquinoline-4-carbonyl)-1-methylpiperazin-2-one
• 别名: 3-butyl-4-[(6-ethyl-2-methyl-4-quinolinyl)carbonyl]-1-methyl-2-piperazinone

理论计算性质

JChem

• LogD (pH = 7.4): 3.4454854
• Log P: 3.445545
• 摩尔折射率: 107.0359 cm^3
• 极化性: 42.20741 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 19.08897
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4408438

Provided by Chembridge

• Log P: 3.01
• LOG S: -4.45
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0