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

• ChemBase编号: 522172
• 分子式: C21H30N4O3S
• 平均质量: 418.5529
• 单一同位素质量: 418.20386184
• SMILES: n1(c(nnc1SCC=C)C1CN(Cc2c(c(c(cc2)OC)OC)OC)CCC1)C
• Canonical SMILES: C=CCSc1nnc(n1C)C1CCCN(C1)Cc1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C21H30N4O3S/c1-6-12-29-21-23-22-20(24(21)2)16-8-7-11-25(14-16)13-15-9-10-17(26-3)19(28-5)18(15)27-4/h6,9-10,16H,1,7-8,11-14H2,2-5H3
• InChIKey: KAIVBIVIVIJFNR-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-[(2,3,4-trimethoxyphenyl)methyl]piperidine
• IUPAC传统名: 3-[4-methyl-5-(prop-2-en-1-ylsulfanyl)-1,2,4-triazol-3-yl]-1-[(2,3,4-trimethoxyphenyl)methyl]piperidine
• 别名: 3-[5-(allylthio)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(2,3,4-trimethoxybenzyl)piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8955411
• LogD (pH = 7.4): 2.6003585
• Log P: 3.0749965
• 摩尔折射率: 119.585 cm^3
• 极化性: 45.298504 Å^3
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.73
• LOG S: -4.24
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 6