ethyl 4-{[(3-methanesulfonamidophenyl)carbamoyl]amino}piperidine-1-carboxylate

• ChemBase编号: 348601
• 分子式: C16H24N4O5S
• 平均质量: 384.45056
• 单一同位素质量: 384.14674089
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NC2CCN(C(=O)OCC)CC2)ccc1)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)Nc1cccc(c1)NS(=O)(=O)C
• InChI: InChI=1S/C16H24N4O5S/c1-3-25-16(22)20-9-7-12(8-10-20)17-15(21)18-13-5-4-6-14(11-13)19-26(2,23)24/h4-6,11-12,19H,3,7-10H2,1-2H3,(H2,17,18,21)
• InChIKey: BBWGXGXLVYZFJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[(3-methanesulfonamidophenyl)carbamoyl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[(3-methanesulfonamidophenyl)carbamoyl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-{[({3-[(methylsulfonyl)amino]phenyl}amino)carbonyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 9.482398
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.2960146
• LogD (pH = 7.4): -0.29914275
• Log P: -0.29597455
• 摩尔折射率: 97.2721 cm^3
• 极化性: 37.674644 Å^3
• 极化表面积: 116.84 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: 5
• 质子供体: 3
• Log P: 1.02
• LOG S: -2.87
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 5