3-[(methylsulfanyl)methyl]-N-[3-(sulfamoylmethyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 817999
• 分子式: C15H23N3O3S2
• 平均质量: 357.49142
• 单一同位素质量: 357.11808361
• SMILES: S(=O)(=O)(Cc1cc(NC(=O)N2CC(CSC)CCC2)ccc1)N
• Canonical SMILES: CSCC1CCCN(C1)C(=O)Nc1cccc(c1)CS(=O)(=O)N
• InChI: InChI=1S/C15H23N3O3S2/c1-22-10-13-5-3-7-18(9-13)15(19)17-14-6-2-4-12(8-14)11-23(16,20)21/h2,4,6,8,13H,3,5,7,9-11H2,1H3,(H,17,19)(H2,16,20,21)
• InChIKey: HWISZASKQCPZFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(methylsulfanyl)methyl]-N-[3-(sulfamoylmethyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 3-[(methylsulfanyl)methyl]-N-[3-(sulfamoylmethyl)phenyl]piperidine-1-carboxamide
• 别名: N-{3-[(aminosulfonyl)methyl]phenyl}-3-[(methylthio)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.943103
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1515241
• LogD (pH = 7.4): 1.1514152
• Log P: 1.1515255
• 摩尔折射率: 95.2595 cm^3
• 极化性: 36.904644 Å^3
• 极化表面积: 92.5 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: 3
• 质子供体: 2
• Log P: 0.53
• LOG S: -2.26
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 5