1-phenyl-N-{[1-(propane-1-sulfonyl)piperidin-3-yl]methyl}methanesulfonamide

• ChemBase编号: 491561
• 分子式: C16H26N2O4S2
• 平均质量: 374.51864
• 单一同位素质量: 374.13339932
• SMILES: S(=O)(=O)(N1CC(CNS(=O)(=O)Cc2ccccc2)CCC1)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCCC(C1)CNS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C16H26N2O4S2/c1-2-11-24(21,22)18-10-6-9-16(13-18)12-17-23(19,20)14-15-7-4-3-5-8-15/h3-5,7-8,16-17H,2,6,9-14H2,1H3
• InChIKey: BNAXAVUQVQUMQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-N-{[1-(propane-1-sulfonyl)piperidin-3-yl]methyl}methanesulfonamide
• IUPAC传统名: 1-phenyl-N-{[1-(propane-1-sulfonyl)piperidin-3-yl]methyl}methanesulfonamide
• 别名: 1-phenyl-N-{[1-(propylsulfonyl)piperidin-3-yl]methyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.602848
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8475022
• LogD (pH = 7.4): 0.8472641
• Log P: 0.8475052
• 摩尔折射率: 95.1389 cm^3
• 极化性: 38.672394 Å^3
• 极化表面积: 83.55 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: 1
• Log P: 2.22
• LOG S: -3.83
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 6