2-(3-hydroxypiperidin-1-yl)-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}acetamide

• ChemBase编号: 547545
• 分子式: C12H20N4O2S2
• 平均质量: 316.4428
• 单一同位素质量: 316.1027679
• SMILES: s1c(nnc1C)SCCNC(=O)CN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)CC(=O)NCCSc1nnc(s1)C
• InChI: InChI=1S/C12H20N4O2S2/c1-9-14-15-12(20-9)19-6-4-13-11(18)8-16-5-2-3-10(17)7-16/h10,17H,2-8H2,1H3,(H,13,18)
• InChIKey: SVWWILBZLZNCLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.481807
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7750344
• LogD (pH = 7.4): -0.50004
• Log P: -0.38703784
• 摩尔折射率: 82.5914 cm^3
• 极化性: 31.363438 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.29
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6