1-{4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 466658
• 分子式: C16H20N4O2S2
• 平均质量: 364.4856
• 单一同位素质量: 364.1027679
• SMILES: s1c(nnc1C)SCC(=O)N1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(c1ccccn1)O)CSc1nnc(s1)C
• InChI: InChI=1S/C16H20N4O2S2/c1-11-18-19-16(24-11)23-10-14(21)20-8-5-12(6-9-20)15(22)13-4-2-3-7-17-13/h2-4,7,12,15,22H,5-6,8-10H2,1H3
• InChIKey: LJDLRPAZHXPTGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.552009
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.52040553
• LogD (pH = 7.4): 0.56911105
• Log P: 0.5697719
• 摩尔折射率: 96.131 cm^3
• 极化性: 36.662914 Å^3
• 极化表面积: 79.21 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: -0.84
• LOG S: -1.15
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 5