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

• ChemBase编号: 670703
• 分子式: C17H25N5S
• 平均质量: 331.4789
• 单一同位素质量: 331.18306683
• SMILES: c1(nnc[nH]1)C1CN(Cc2scc(c2)CN2CCCC2)CCC1
• Canonical SMILES: C1CN(Cc2scc(c2)CN2CCCC2)CC(C1)c1nnc[nH]1
• InChI: InChI=1S/C17H25N5S/c1-2-6-21(5-1)9-14-8-16(23-12-14)11-22-7-3-4-15(10-22)17-18-13-19-20-17/h8,12-13,15H,1-7,9-11H2,(H,18,19,20)
• InChIKey: JYIOERUGCSFNSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.254779
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.2236075
• LogD (pH = 7.4): -0.9136627
• Log P: 1.6444709
• 摩尔折射率: 96.8282 cm^3
• 极化性: 36.27788 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: 1.05
• LOG S: -1.51
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5