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

• ChemBase编号: 548997
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1c(n[nH]c1CC1CCN(Cc2ccccc2)CC1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1n[nH]c(n1)CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-2-4-16(5-3-1)13-23-9-6-15(7-10-23)12-18-20-19(22-21-18)17-8-11-24-14-17/h1-5,15,17H,6-14H2,(H,20,21,22)
• InChIKey: HIMHCJCWMMDVCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.819412
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5868755
• LogD (pH = 7.4): 1.0303435
• Log P: 2.3075292
• 摩尔折射率: 96.8943 cm^3
• 极化性: 36.704296 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -1.93
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5