4-{[1-(2-methoxyphenyl)-5-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine

• ChemBase编号: 654171
• 分子式: C19H28N4OS
• 平均质量: 360.51682
• 单一同位素质量: 360.19838254
• SMILES: n1(c(nc(n1)CC1CCN(CC1)C)CCSC)c1c(OC)cccc1
• Canonical SMILES: CSCCc1nc(nn1c1ccccc1OC)CC1CCN(CC1)C
• InChI: InChI=1S/C19H28N4OS/c1-22-11-8-15(9-12-22)14-18-20-19(10-13-25-3)23(21-18)16-6-4-5-7-17(16)24-2/h4-7,15H,8-14H2,1-3H3
• InChIKey: GQPJULHGUFAKNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2-methoxyphenyl)-5-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine
• IUPAC传统名: 4-{[1-(2-methoxyphenyl)-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine
• 别名: 4-({1-(2-methoxyphenyl)-5-[2-(methylthio)ethyl]-1H-1,2,4-triazol-3-yl}methyl)-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2190542
• LogD (pH = 7.4): 1.9047427
• Log P: 3.436309
• 摩尔折射率: 106.5047 cm^3
• 极化性: 41.164585 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.48
• LOG S: -3.79
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7