3-butyl-4-(2,8-dimethylquinoline-4-carbonyl)-1-methylpiperazin-2-one

• ChemBase编号: 832329
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)c2c3c(nc(c2)C)c(ccc3)C)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C21H27N3O2/c1-5-6-10-18-21(26)23(4)11-12-24(18)20(25)17-13-15(3)22-19-14(2)8-7-9-16(17)19/h7-9,13,18H,5-6,10-12H2,1-4H3
• InChIKey: WJBAUWWFJWMGGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-(2,8-dimethylquinoline-4-carbonyl)-1-methylpiperazin-2-one
• IUPAC传统名: 3-butyl-4-(2,8-dimethylquinoline-4-carbonyl)-1-methylpiperazin-2-one
• 别名: 3-butyl-4-[(2,8-dimethyl-4-quinolinyl)carbonyl]-1-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.08897
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9973276
• LogD (pH = 7.4): 3.00093
• Log P: 3.0009763
• 摩尔折射率: 102.4349 cm^3
• 极化性: 40.36551 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.89
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4