N-(4-carbamoyl-2-methylphenyl)-4-[2-(methylsulfanyl)ethyl]piperazine-1-carboxamide

• ChemBase编号: 425875
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: C(=O)(N1CCN(CC1)CCSC)Nc1c(cc(C(=O)N)cc1)C
• Canonical SMILES: CSCCN1CCN(CC1)C(=O)Nc1ccc(cc1C)C(=O)N
• InChI: InChI=1S/C16H24N4O2S/c1-12-11-13(15(17)21)3-4-14(12)18-16(22)20-7-5-19(6-8-20)9-10-23-2/h3-4,11H,5-10H2,1-2H3,(H2,17,21)(H,18,22)
• InChIKey: KATFMWHQZRVDAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-carbamoyl-2-methylphenyl)-4-[2-(methylsulfanyl)ethyl]piperazine-1-carboxamide
• IUPAC传统名: N-(4-carbamoyl-2-methylphenyl)-4-[2-(methylsulfanyl)ethyl]piperazine-1-carboxamide
• 别名: N-[4-(aminocarbonyl)-2-methylphenyl]-4-[2-(methylthio)ethyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.9382105
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.32123807
• LogD (pH = 7.4): 1.1360983
• Log P: 1.3283132
• 摩尔折射率: 96.6867 cm^3
• 极化性: 35.85775 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.58
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5