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

• ChemBase编号: 436642
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: c1(C(=O)N2CCN(CCS(=O)(=O)C)CC2)c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCN(CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C19H25N3O3S/c1-14-4-5-18-16(12-14)17(13-15(2)20-18)19(23)22-8-6-21(7-9-22)10-11-26(3,24)25/h4-5,12-13H,6-11H2,1-3H3
• InChIKey: XZHZOMCLPLUHCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-methanesulfonylethyl)piperazine-1-carbonyl]-2,6-dimethylquinoline
• IUPAC传统名: 4-[4-(2-methanesulfonylethyl)piperazine-1-carbonyl]-2,6-dimethylquinoline
• 别名: 2,6-dimethyl-4-({4-[2-(methylsulfonyl)ethyl]piperazin-1-yl}carbonyl)quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.47096175
• LogD (pH = 7.4): 0.59861773
• Log P: 0.6004966
• 摩尔折射率: 102.6013 cm^3
• 极化性: 41.164948 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: 0.5
• LOG S: -2.37
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 4