2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 389382
• 分子式: C17H28N4O3S
• 平均质量: 368.49422
• 单一同位素质量: 368.18821178
• SMILES: n1c([nH]nc1CC)SCC(=O)N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C17H28N4O3S/c1-3-14-18-16(20-19-14)25-11-15(22)21-7-6-17(23,12(2)10-21)13-4-8-24-9-5-13/h12-13,23H,3-11H2,1-2H3,(H,18,19,20)/t12-,17+/m1/s1
• InChIKey: KIHSLNHXFVAAMC-PXAZEXFGSA-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-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 8.246329
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.97297275
• LogD (pH = 7.4): 0.91763735
• Log P: 0.97373956
• 摩尔折射率: 99.5746 cm^3
• 极化性: 37.98525 Å^3
• 极化表面积: 91.34 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: 2
• Log P: 1.16
• LOG S: -2.88
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 5