2-{[5-(1-methylpiperidin-3-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase编号: 760200
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: n1(c(nnc1SCC(=O)O)C1CN(CCC1)C)c1ccccc1
• Canonical SMILES: CN1CCCC(C1)c1nnc(n1c1ccccc1)SCC(=O)O
• InChI: InChI=1S/C16H20N4O2S/c1-19-9-5-6-12(10-19)15-17-18-16(23-11-14(21)22)20(15)13-7-3-2-4-8-13/h2-4,7-8,12H,5-6,9-11H2,1H3,(H,21,22)
• InChIKey: BSYPQDRUIYYLQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(1-methylpiperidin-3-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC传统名: {[5-(1-methylpiperidin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• 别名: {[5-(1-methylpiperidin-3-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}acetic acid

理论计算性质

JChem

• 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
• Acid pKa: 3.569231
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.70758826
• LogD (pH = 7.4): -0.7764132
• Log P: -0.7069666
• 摩尔折射率: 102.7 cm^3
• 极化性: 35.57056 Å^3

Provided by Chembridge

• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 3.14
• LOG S: -6.38