2-{[4-(3-chlorophenyl)-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase编号: 451258
• 分子式: C16H19ClN4O2S
• 平均质量: 366.86566
• 单一同位素质量: 366.09172455
• SMILES: n1(c(nnc1SCC(=O)O)CN1CCCCC1)c1cc(Cl)ccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1cccc(c1)Cl)CN1CCCCC1
• InChI: InChI=1S/C16H19ClN4O2S/c17-12-5-4-6-13(9-12)21-14(10-20-7-2-1-3-8-20)18-19-16(21)24-11-15(22)23/h4-6,9H,1-3,7-8,10-11H2,(H,22,23)
• InChIKey: YESNSEBWLOAEGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4422448
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.09563135
• LogD (pH = 7.4): -0.4846694
• Log P: 0.10705099
• 摩尔折射率: 107.5035 cm^3
• 极化性: 37.537758 Å^3
• 极化表面积: 71.25 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: 5
• 质子供体: 1
• Log P: 4.34
• LOG S: -7.65
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6