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

• ChemBase编号: 450689
• 分子式: C19H28N4OS
• 平均质量: 360.51682
• 单一同位素质量: 360.19838254
• SMILES: n1(c(nc(n1)Cc1c(OC)cccc1)CCSC)C1CCN(CC1)C
• Canonical SMILES: CSCCc1nc(nn1C1CCN(CC1)C)Cc1ccccc1OC
• InChI: InChI=1S/C19H28N4OS/c1-22-11-8-16(9-12-22)23-19(10-13-25-3)20-18(21-23)14-15-6-4-5-7-17(15)24-2/h4-7,16H,8-14H2,1-3H3
• InChIKey: JKFUWLCBYGJTIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.006636375
• LogD (pH = 7.4): 1.7535672
• Log P: 3.0093198
• 摩尔折射率: 116.918 cm^3
• 极化性: 40.39711 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: 2.79
• LOG S: -3.2
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7