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

• ChemBase编号: 756003
• 分子式: C16H22N4S2
• 平均质量: 334.50268
• 单一同位素质量: 334.12858872
• SMILES: n1(c(nnc1SCC=C)C1CN(Cc2sccc2)CCC1)C
• Canonical SMILES: C=CCSc1nnc(n1C)C1CCCN(C1)Cc1cccs1
• InChI: InChI=1S/C16H22N4S2/c1-3-9-22-16-18-17-15(19(16)2)13-6-4-8-20(11-13)12-14-7-5-10-21-14/h3,5,7,10,13H,1,4,6,8-9,11-12H2,2H3
• InChIKey: ZVYLNKAPQOKQFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5221692
• LogD (pH = 7.4): 2.2579293
• Log P: 3.4608917
• 摩尔折射率: 97.0853 cm^3
• 极化性: 36.3895 Å^3
• 极化表面积: 33.95 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: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -4.53
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6