2-[(3-ethyl-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: 443423
• 分子式: C16H22N4O2S2
• 平均质量: 366.50148
• 单一同位素质量: 366.11841796
• SMILES: n1c([nH]nc1CC)SCC(=O)N1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C16H22N4O2S2/c1-3-13-17-16(19-18-13)24-9-14(22)20-6-4-11(12(21)8-20)15-10(2)5-7-23-15/h5,7,11-12,21H,3-4,6,8-9H2,1-2H3,(H,17,18,19)/t11-,12-/m1/s1
• InChIKey: IQLQGWLLJRWVEA-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-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-ethyl-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-ethyl-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: 8.246329
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6952198
• LogD (pH = 7.4): 2.6398845
• Log P: 2.6959865
• 摩尔折射率: 98.3072 cm^3
• 极化性: 36.981285 Å^3
• 极化表面积: 82.11 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: 4
• 质子供体: 2
• Log P: 2.58
• LOG S: -4.07
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5