2-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine-1-carbonyl)phenol

• ChemBase编号: 339734
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: n1(c(nnc1SC)CC1CCN(C(=O)c2c(O)cccc2)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)C(=O)c1ccccc1O
• InChI: InChI=1S/C17H22N4O2S/c1-20-15(18-19-17(20)24-2)11-12-7-9-21(10-8-12)16(23)13-5-3-4-6-14(13)22/h3-6,12,22H,7-11H2,1-2H3
• InChIKey: WKOQAWYPQPADDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine-1-carbonyl)phenol
• IUPAC传统名: 2-(4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidine-1-carbonyl)phenol
• 别名: 2-[(4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)carbonyl]phenol

理论计算性质

JChem

• Acid pKa: 8.176164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.655007
• LogD (pH = 7.4): 2.589549
• Log P: 2.6562629
• 摩尔折射率: 98.0226 cm^3
• 极化性: 36.230103 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -1.86
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4