N-cyclohexyl-2-(4-methanesulfonamidopiperidin-1-yl)butanamide

• ChemBase编号: 748929
• 分子式: C16H31N3O3S
• 平均质量: 345.50064
• 单一同位素质量: 345.20861287
• SMILES: S(=O)(=O)(NC1CCN(C(C(=O)NC2CCCCC2)CC)CC1)C
• Canonical SMILES: CCC(C(=O)NC1CCCCC1)N1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C16H31N3O3S/c1-3-15(16(20)17-13-7-5-4-6-8-13)19-11-9-14(10-12-19)18-23(2,21)22/h13-15,18H,3-12H2,1-2H3,(H,17,20)
• InChIKey: JGLPCJAMCZIJDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-(4-methanesulfonamidopiperidin-1-yl)butanamide
• IUPAC传统名: N-cyclohexyl-2-(4-methanesulfonamidopiperidin-1-yl)butanamide
• 别名: N-cyclohexyl-2-{4-[(methylsulfonyl)amino]piperidin-1-yl}butanamide

理论计算性质

JChem

• Acid pKa: 11.531634
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0363892
• LogD (pH = 7.4): 0.3465418
• Log P: 0.5005066
• 摩尔折射率: 91.2503 cm^3
• 极化性: 36.811577 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: 1.33
• LOG S: -2.85
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5