2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(pyridine-2-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 581045
• 分子式: C15H17N5O2S2
• 平均质量: 363.45778
• 单一同位素质量: 363.08236681
• SMILES: s1c(nnc1N)SCC(=O)N1CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccccn1)CSc1nnc(s1)N
• InChI: InChI=1S/C15H17N5O2S2/c16-14-18-19-15(24-14)23-9-12(21)20-7-3-4-10(8-20)13(22)11-5-1-2-6-17-11/h1-2,5-6,10H,3-4,7-9H2,(H2,16,18)
• InChIKey: TZZIRKFTCBHCEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(pyridine-2-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(pyridine-2-carbonyl)piperidin-1-yl]ethanone
• 别名: (1-{[(5-amino-1,3,4-thiadiazol-2-yl)thio]acetyl}piperidin-3-yl)(pyridin-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 14.39084
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8739765
• LogD (pH = 7.4): 0.8745695
• Log P: 0.8745771
• 摩尔折射率: 95.159 cm^3
• 极化性: 35.512394 Å^3
• 极化表面积: 102.07 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: 1.65
• LOG S: -3.26
• 极化表面积: 102.07 Å^2
• 可自由旋转的化学键: 5