methyl 4-[(5-methanesulfonamido-2-methylphenyl)carbamoyl]piperazine-1-carboxylate

• ChemBase编号: 503504
• 分子式: C15H22N4O5S
• 平均质量: 370.42398
• 单一同位素质量: 370.13109082
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N2CCN(C(=O)OC)CC2)c(cc1)C)C
• Canonical SMILES: COC(=O)N1CCN(CC1)C(=O)Nc1cc(ccc1C)NS(=O)(=O)C
• InChI: InChI=1S/C15H22N4O5S/c1-11-4-5-12(17-25(3,22)23)10-13(11)16-14(20)18-6-8-19(9-7-18)15(21)24-2/h4-5,10,17H,6-9H2,1-3H3,(H,16,20)
• InChIKey: VIROVYUEIAAJBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(5-methanesulfonamido-2-methylphenyl)carbamoyl]piperazine-1-carboxylate
• IUPAC传统名: methyl 4-[(5-methanesulfonamido-2-methylphenyl)carbamoyl]piperazine-1-carboxylate
• 别名: methyl 4-[({2-methyl-5-[(methylsulfonyl)amino]phenyl}amino)carbonyl]piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 10.025988
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.095383056
• LogD (pH = 7.4): -0.09628078
• Log P: -0.0953716
• 摩尔折射率: 93.0604 cm^3
• 极化性: 35.7763 Å^3
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.05
• LOG S: -3.25
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 3