1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-4-(4H-1,2,4-triazol-3-yl)piperidine

• ChemBase编号: 440179
• 分子式: C17H25N5S
• 平均质量: 331.4789
• 单一同位素质量: 331.18306683
• SMILES: c1(nnc[nH]1)C1CCN(Cc2scc(c2)CN2CCCC2)CC1
• Canonical SMILES: C1CCN(C1)Cc1csc(c1)CN1CCC(CC1)c1[nH]cnn1
• InChI: InChI=1S/C17H25N5S/c1-2-6-21(5-1)10-14-9-16(23-12-14)11-22-7-3-15(4-8-22)17-18-13-19-20-17/h9,12-13,15H,1-8,10-11H2,(H,18,19,20)
• InChIKey: CZGMUZOXPIRMDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-4-(4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-4-(4H-1,2,4-triazol-3-yl)piperidine
• 别名: 1-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}-4-(4H-1,2,4-triazol-3-yl)piperidine

理论计算性质

JChem

• Acid pKa: 11.224214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.1785564
• LogD (pH = 7.4): -0.8365345
• Log P: 1.4885634
• 摩尔折射率: 96.9822 cm^3
• 极化性: 36.27818 Å^3
• 极化表面积: 48.05 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: 0.94
• LOG S: -1.41
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5