N-[(1-methanesulfonylpiperidin-3-yl)methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 371739
• 分子式: C12H20N4O3S3
• 平均质量: 364.5072
• 单一同位素质量: 364.06975352
• SMILES: S(=O)(=O)(N1CC(CNC(=O)CSc2sc(nn2)C)CCC1)C
• Canonical SMILES: O=C(CSc1nnc(s1)C)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C12H20N4O3S3/c1-9-14-15-12(21-9)20-8-11(17)13-6-10-4-3-5-16(7-10)22(2,18)19/h10H,3-8H2,1-2H3,(H,13,17)
• InChIKey: INNQZWFGHHAVRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• 别名: N-{[1-(methylsulfonyl)piperidin-3-yl]methyl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 14.518788
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9818989
• LogD (pH = 7.4): -0.98189664
• Log P: -0.9818966
• 摩尔折射率: 89.0557 cm^3
• 极化性: 34.61554 Å^3
• 极化表面积: 92.26 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: 5
• 质子供体: 1
• Log P: -0.99
• LOG S: -2.33
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5