N-(2,3-dimethylphenyl)-4-(2-methanesulfonylethyl)piperazine-1-carboxamide

• ChemBase编号: 612768
• 分子式: C16H25N3O3S
• 平均质量: 339.453
• 单一同位素质量: 339.16166268
• SMILES: C(=O)(N1CCN(CCS(=O)(=O)C)CC1)Nc1c(c(ccc1)C)C
• Canonical SMILES: O=C(N1CCN(CC1)CCS(=O)(=O)C)Nc1cccc(c1C)C
• InChI: InChI=1S/C16H25N3O3S/c1-13-5-4-6-15(14(13)2)17-16(20)19-9-7-18(8-10-19)11-12-23(3,21)22/h4-6H,7-12H2,1-3H3,(H,17,20)
• InChIKey: YASKVROIXNEFDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dimethylphenyl)-4-(2-methanesulfonylethyl)piperazine-1-carboxamide
• IUPAC传统名: N-(2,3-dimethylphenyl)-4-(2-methanesulfonylethyl)piperazine-1-carboxamide
• 别名: N-(2,3-dimethylphenyl)-4-[2-(methylsulfonyl)ethyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.598998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7541386
• LogD (pH = 7.4): 0.87660956
• Log P: 0.8784177
• 摩尔折射率: 93.591 cm^3
• 极化性: 35.91105 Å^3
• 极化表面积: 69.72 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: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.4
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4