N-[2-(methylsulfamoyl)ethyl]-1-(piperidin-1-yl)cyclohexane-1-carboxamide

• ChemBase编号: 490097
• 分子式: C15H29N3O3S
• 平均质量: 331.47406
• 单一同位素质量: 331.1929628
• SMILES: S(=O)(=O)(CCNC(=O)C1(N2CCCCC2)CCCCC1)NC
• Canonical SMILES: CNS(=O)(=O)CCNC(=O)C1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C15H29N3O3S/c1-16-22(20,21)13-10-17-14(19)15(8-4-2-5-9-15)18-11-6-3-7-12-18/h16H,2-13H2,1H3,(H,17,19)
• InChIKey: NKGHNTYMQQTEDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(methylsulfamoyl)ethyl]-1-(piperidin-1-yl)cyclohexane-1-carboxamide
• IUPAC传统名: N-[2-(methylsulfamoyl)ethyl]-1-(piperidin-1-yl)cyclohexane-1-carboxamide
• 别名: N-{2-[(methylamino)sulfonyl]ethyl}-1-piperidin-1-ylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.693168
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.192229
• LogD (pH = 7.4): -0.43172774
• Log P: 0.63176084
• 摩尔折射率: 87.106 cm^3
• 极化性: 34.976597 Å^3
• 极化表面积: 78.51 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: 4
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.57
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5