N-{[1-(5-ethyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide

• ChemBase编号: 605936
• 分子式: C17H24N4O2S2
• 平均质量: 380.52806
• 单一同位素质量: 380.13406803
• SMILES: c1(sc(nn1)CC)N1CC(CNS(=O)(=O)Cc2ccccc2)CCC1
• Canonical SMILES: CCc1nnc(s1)N1CCCC(C1)CNS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C17H24N4O2S2/c1-2-16-19-20-17(24-16)21-10-6-9-15(12-21)11-18-25(22,23)13-14-7-4-3-5-8-14/h3-5,7-8,15,18H,2,6,9-13H2,1H3
• InChIKey: MVKSJSCONAHOBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(5-ethyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide
• IUPAC传统名: N-{[1-(5-ethyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide
• 别名: N-{[1-(5-ethyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.610014
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2680476
• LogD (pH = 7.4): 2.267832
• Log P: 2.2680693
• 摩尔折射率: 102.2409 cm^3
• 极化性: 39.07822 Å^3
• 极化表面积: 75.19 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: 1.77
• LOG S: -3.49
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6