4-[4-(2-methanesulfonylethyl)piperazine-1-carbonyl]-2,3,6-trimethylquinoline

• ChemBase编号: 747644
• 分子式: C20H27N3O3S
• 平均质量: 389.51168
• 单一同位素质量: 389.17731274
• SMILES: c1(C(=O)N2CCN(CCS(=O)(=O)C)CC2)c2c(nc(c1C)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)N1CCN(CC1)CCS(=O)(=O)C)c(c(n2)C)C
• InChI: InChI=1S/C20H27N3O3S/c1-14-5-6-18-17(13-14)19(15(2)16(3)21-18)20(24)23-9-7-22(8-10-23)11-12-27(4,25)26/h5-6,13H,7-12H2,1-4H3
• InChIKey: QETFOVNCIRVXFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-methanesulfonylethyl)piperazine-1-carbonyl]-2,3,6-trimethylquinoline
• IUPAC传统名: 4-[4-(2-methanesulfonylethyl)piperazine-1-carbonyl]-2,3,6-trimethylquinoline
• 别名: 2,3,6-trimethyl-4-({4-[2-(methylsulfonyl)ethyl]-1-piperazinyl}carbonyl)quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9757752
• LogD (pH = 7.4): 1.1119169
• Log P: 1.113918
• 摩尔折射率: 107.6425 cm^3
• 极化性: 42.928566 Å^3
• 极化表面积: 70.58 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: 5
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.86
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 4