2,3-dimethyl-5-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}benzene-1-sulfonamide

• ChemBase编号: 767241
• 分子式: C16H24N2O3S2
• 平均质量: 356.50336
• 单一同位素质量: 356.12283464
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(CSC)CCC2)cc(c1C)C)N
• Canonical SMILES: CSCC1CCCN(C1)C(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C16H24N2O3S2/c1-11-7-14(8-15(12(11)2)23(17,20)21)16(19)18-6-4-5-13(9-18)10-22-3/h7-8,13H,4-6,9-10H2,1-3H3,(H2,17,20,21)
• InChIKey: QKYIYHBAKKZWLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-5-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}benzene-1-sulfonamide
• IUPAC传统名: 2,3-dimethyl-5-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}benzenesulfonamide
• 别名: 2,3-dimethyl-5-({3-[(methylthio)methyl]piperidin-1-yl}carbonyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.17618
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.362699
• LogD (pH = 7.4): 2.362064
• Log P: 2.3627074
• 摩尔折射率: 96.2932 cm^3
• 极化性: 37.208454 Å^3
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.84
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 4