3-(5-{[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase编号: 367249
• 分子式: C15H18N4OS
• 平均质量: 302.39462
• 单一同位素质量: 302.12013222
• SMILES: c1(nnc[nH]1)C1CCN(Cc2scc(C#CCO)c2)CC1
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCC(CC1)c1[nH]cnn1
• InChI: InChI=1S/C15H18N4OS/c20-7-1-2-12-8-14(21-10-12)9-19-5-3-13(4-6-19)15-16-11-17-18-15/h8,10-11,13,20H,3-7,9H2,(H,16,17,18)
• InChIKey: YJJMHTJYSSOMFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• 别名: 3-(5-{[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-3-thienyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 10.956752
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0456636
• LogD (pH = 7.4): -0.3146022
• Log P: 0.84786344
• 摩尔折射率: 83.3463 cm^3
• 极化性: 31.330921 Å^3
• 极化表面积: 65.04 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: 2
• Log P: 0.88
• LOG S: -1.15
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5