6-ethyl-4-(4-methanesulfonylpiperazine-1-carbonyl)-2-methylquinoline

• ChemBase编号: 557286
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: S(=O)(=O)(N1CCN(C(=O)c2c3c(nc(c2)C)ccc(c3)CC)CC1)C
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C18H23N3O3S/c1-4-14-5-6-17-15(12-14)16(11-13(2)19-17)18(22)20-7-9-21(10-8-20)25(3,23)24/h5-6,11-12H,4,7-10H2,1-3H3
• InChIKey: SKPIGPNOZDKQRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-4-(4-methanesulfonylpiperazine-1-carbonyl)-2-methylquinoline
• IUPAC传统名: 6-ethyl-4-(4-methanesulfonylpiperazine-1-carbonyl)-2-methylquinoline
• 别名: 6-ethyl-2-methyl-4-{[4-(methylsulfonyl)-1-piperazinyl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0823631
• LogD (pH = 7.4): 1.0872433
• Log P: 1.0873059
• 摩尔折射率: 97.0071 cm^3
• 极化性: 38.93496 Å^3
• 极化表面积: 70.58 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: 4
• 质子供体: 0
• Log P: 1.38
• LOG S: -3.01
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 2