1-[(2,4-dimethoxyphenyl)methyl]-4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine

• ChemBase编号: 603339
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: n1(c(nnc1SC)CC1CCN(Cc2c(cc(cc2)OC)OC)CC1)C
• Canonical SMILES: COc1cc(OC)ccc1CN1CCC(CC1)Cc1nnc(n1C)SC
• InChI: InChI=1S/C19H28N4O2S/c1-22-18(20-21-19(22)26-4)11-14-7-9-23(10-8-14)13-15-5-6-16(24-2)12-17(15)25-3/h5-6,12,14H,7-11,13H2,1-4H3
• InChIKey: XULCRSGYJFEYND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.040375203
• LogD (pH = 7.4): 1.8141509
• Log P: 2.6378899
• 摩尔折射率: 108.639 cm^3
• 极化性: 41.173016 Å^3
• 极化表面积: 52.41 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: 5
• 质子供体: 0
• Log P: 2.34
• LOG S: -2.94
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 7