1-(furan-3-ylmethyl)-3-[4-methyl-5-(prop-2-en-1-ylsulfanyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 563546
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: n1(c(nnc1SCC=C)C1CN(Cc2cocc2)CCC1)C
• Canonical SMILES: C=CCSc1nnc(n1C)C1CCCN(C1)Cc1cocc1
• InChI: InChI=1S/C16H22N4OS/c1-3-9-22-16-18-17-15(19(16)2)14-5-4-7-20(11-14)10-13-6-8-21-12-13/h3,6,8,12,14H,1,4-5,7,9-11H2,2H3
• InChIKey: SPQAVTXNNSDOQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-3-ylmethyl)-3-[4-methyl-5-(prop-2-en-1-ylsulfanyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(furan-3-ylmethyl)-3-[4-methyl-5-(prop-2-en-1-ylsulfanyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 3-[5-(allylthio)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(3-furylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.1916311
• LogD (pH = 7.4): 1.9589425
• Log P: 2.6882558
• 摩尔折射率: 92.7088 cm^3
• 极化性: 34.60221 Å^3
• 极化表面积: 47.09 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: 0
• Log P: 1.62
• LOG S: -3.46
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6