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

• ChemBase编号: 639026
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: n1(c(nnc1SC)CC1CCN(C(=O)[C@@H](O)C)CC1)c1ccccc1
• Canonical SMILES: CSc1nnc(n1c1ccccc1)CC1CCN(CC1)C(=O)[C@@H](O)C
• InChI: InChI=1S/C18H24N4O2S/c1-13(23)17(24)21-10-8-14(9-11-21)12-16-19-20-18(25-2)22(16)15-6-4-3-5-7-15/h3-7,13-14,23H,8-12H2,1-2H3/t13-/m0/s1
• InChIKey: GATULTOBGGZTKP-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.475164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8649533
• LogD (pH = 7.4): 1.8651258
• Log P: 1.8651284
• 摩尔折射率: 111.6642 cm^3
• 极化性: 39.04124 Å^3
• 极化表面积: 71.25 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: 1
• Log P: 1.55
• LOG S: -3.15
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5