2,6-dimethyl-3-(4-methylpiperazine-1-carbonyl)quinoline

• ChemBase编号: 675078
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c1(C(=O)N2CCN(CC2)C)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cc2cc(C)ccc2nc1C
• InChI: InChI=1S/C17H21N3O/c1-12-4-5-16-14(10-12)11-15(13(2)18-16)17(21)20-8-6-19(3)7-9-20/h4-5,10-11H,6-9H2,1-3H3
• InChIKey: JRRQMSGMOWWABJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-3-(4-methylpiperazine-1-carbonyl)quinoline
• IUPAC传统名: 2,6-dimethyl-3-(4-methylpiperazine-1-carbonyl)quinoline
• 别名: 2,6-dimethyl-3-[(4-methyl-1-piperazinyl)carbonyl]quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.61121696
• LogD (pH = 7.4): 1.8271385
• Log P: 1.920804
• 摩尔折射率: 84.5339 cm^3
• 极化性: 33.33473 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -2.23
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 1