7-[4-(2-methanesulfonylethyl)piperazine-1-carbonyl]-2,4-dimethylquinoline

• ChemBase编号: 638885
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: S(=O)(=O)(CCN1CCN(C(=O)c2cc3nc(cc(c3cc2)C)C)CC1)C
• Canonical SMILES: Cc1cc(C)c2c(n1)cc(cc2)C(=O)N1CCN(CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C19H25N3O3S/c1-14-12-15(2)20-18-13-16(4-5-17(14)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: XLPRPEXHKXALKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[4-(2-methanesulfonylethyl)piperazine-1-carbonyl]-2,4-dimethylquinoline
• IUPAC传统名: 7-[4-(2-methanesulfonylethyl)piperazine-1-carbonyl]-2,4-dimethylquinoline
• 别名: 2,4-dimethyl-7-({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): 0.47467247
• LogD (pH = 7.4): 0.598736
• Log P: 0.6004966
• 摩尔折射率: 102.6013 cm^3
• 极化性: 41.160297 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: 0.27
• LOG S: -3.48
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 4