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

• ChemBase编号: 748299
• 分子式: C19H24N6S
• 平均质量: 368.49906
• 单一同位素质量: 368.1783158
• SMILES: n1(c(nnc1SC)CC1CCN(Cc2ncc[nH]2)CC1)c1ccccc1
• Canonical SMILES: CSc1nnc(n1c1ccccc1)CC1CCN(CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C19H24N6S/c1-26-19-23-22-18(25(19)16-5-3-2-4-6-16)13-15-7-11-24(12-8-15)14-17-20-9-10-21-17/h2-6,9-10,15H,7-8,11-14H2,1H3,(H,20,21)
• InChIKey: DAYBJISOVRVYPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.61849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0425466
• LogD (pH = 7.4): 2.3687305
• Log P: 2.5658875
• 摩尔折射率: 118.0913 cm^3
• 极化性: 41.46723 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -2.63
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6