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

• ChemBase编号: 391085
• 分子式: C21H31N5S
• 平均质量: 385.56934
• 单一同位素质量: 385.23001702
• SMILES: n1(c(nnc1SC)CC1CCN(C2CCN(CC2)c2ccccc2)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)C1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C21H31N5S/c1-24-20(22-23-21(24)27-2)16-17-8-12-25(13-9-17)19-10-14-26(15-11-19)18-6-4-3-5-7-18/h3-7,17,19H,8-16H2,1-2H3
• InChIKey: GFUGZAGKNJYGGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-1-phenylpiperidine
• IUPAC传统名: 4-(4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-1-phenylpiperidine
• 别名: 4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-1'-phenyl-1,4'-bipiperidine

理论计算性质

JChem

• LogD (pH = 7.4): 0.9112638
• Log P: 3.1466856
• 摩尔折射率: 117.0496 cm^3
• 极化性: 43.923 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.27584097

Provided by Chembridge

• Log P: 2.46
• LOG S: -3.11
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0