2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 563959
• 分子式: C14H19N5O2S2
• 平均质量: 353.46296
• 单一同位素质量: 353.09801687
• SMILES: n1c(n[nH]c1SCC(=O)N1C[C@H]([C@H](c2c(ccs2)C)CC1)O)N
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)CSc1[nH]nc(n1)N
• InChI: InChI=1S/C14H19N5O2S2/c1-8-3-5-22-12(8)9-2-4-19(6-10(9)20)11(21)7-23-14-16-13(15)17-18-14/h3,5,9-10,20H,2,4,6-7H2,1H3,(H3,15,16,17,18)/t9-,10-/m1/s1
• InChIKey: JFMVWVWDOSPMAM-NXEZZACHSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]ethanone
• 别名: (3S*,4R*)-1-{[(3-amino-1H-1,2,4-triazol-5-yl)thio]acetyl}-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 11.448306
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2608074
• LogD (pH = 7.4): 1.2608001
• Log P: 1.2608384
• 摩尔折射率: 93.7023 cm^3
• 极化性: 34.55173 Å^3
• 极化表面积: 108.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.33
• LOG S: -2.91
• 极化表面积: 108.13 Å^2
• 可自由旋转的化学键: 4