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

• ChemBase编号: 626944
• 分子式: C19H28N4S
• 平均质量: 344.51742
• 单一同位素质量: 344.20346792
• SMILES: n1(c(nnc1SC)CC1CCN(CC(c2ccccc2)C)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)CC(c1ccccc1)C
• InChI: InChI=1S/C19H28N4S/c1-15(17-7-5-4-6-8-17)14-23-11-9-16(10-12-23)13-18-20-21-19(24-3)22(18)2/h4-8,15-16H,9-14H2,1-3H3
• InChIKey: HBZCCYODCMONEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.19619752
• LogD (pH = 7.4): 1.3932061
• Log P: 3.6068666
• 摩尔折射率: 104.9392 cm^3
• 极化性: 39.75544 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.16
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6