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

• ChemBase编号: 614985
• 分子式: C14H19N5O2S2
• 平均质量: 353.46296
• 单一同位素质量: 353.09801687
• SMILES: c1(n(nnn1)C)SCC(=O)N1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)CSc1nnnn1C
• InChI: InChI=1S/C14H19N5O2S2/c1-9-4-6-22-13(9)10-3-5-19(7-11(10)20)12(21)8-23-14-15-16-17-18(14)2/h4,6,10-11,20H,3,5,7-8H2,1-2H3/t10-,11-/m1/s1
• InChIKey: XIIRUYJXJPDFID-GHMZBOCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.36225
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1727798
• LogD (pH = 7.4): 1.1727798
• Log P: 1.1727799
• 摩尔折射率: 103.671 cm^3
• 极化性: 34.33597 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.79
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4