3-(3-hydroxy-1,2-oxazol-5-yl)-1-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)propan-1-one

• ChemBase编号: 397819
• 分子式: C16H23N5O3S
• 平均质量: 365.45052
• 单一同位素质量: 365.15216062
• SMILES: n1(c(nnc1SC)CC1CCN(C(=O)CCc2cc(no2)O)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)C(=O)CCc1onc(c1)O
• InChI: InChI=1S/C16H23N5O3S/c1-20-13(17-18-16(20)25-2)9-11-5-7-21(8-6-11)15(23)4-3-12-10-14(22)19-24-12/h10-11H,3-9H2,1-2H3,(H,19,22)
• InChIKey: QQJBYHYUZXIOHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-(4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)propan-1-one
• 别名: 5-[3-(4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-3-oxopropyl]isoxazol-3-ol

理论计算性质

JChem

• Acid pKa: 5.9697433
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0284919
• LogD (pH = 7.4): -0.18162638
• Log P: 1.1540935
• 摩尔折射率: 98.462 cm^3
• 极化性: 36.188957 Å^3
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.75
• LOG S: -2.54
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 6