1-[(4-chlorophenyl)methyl]-N-[2-(methylsulfamoyl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 637705
• 分子式: C16H22ClN3O4S
• 平均质量: 387.88158
• 单一同位素质量: 387.10195488
• SMILES: S(=O)(=O)(CCNC(=O)C1CN(C(=O)CC1)Cc1ccc(Cl)cc1)NC
• Canonical SMILES: CNS(=O)(=O)CCNC(=O)C1CCC(=O)N(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C16H22ClN3O4S/c1-18-25(23,24)9-8-19-16(22)13-4-7-15(21)20(11-13)10-12-2-5-14(17)6-3-12/h2-3,5-6,13,18H,4,7-11H2,1H3,(H,19,22)
• InChIKey: SUPGECZJSHKRIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-[2-(methylsulfamoyl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-[2-(methylsulfamoyl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-{2-[(methylamino)sulfonyl]ethyl}-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.69267
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.118370876
• LogD (pH = 7.4): -0.118390135
• Log P: -0.118370526
• 摩尔折射率: 95.0962 cm^3
• 极化性: 37.72097 Å^3
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.0
• LOG S: -3.34
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 6