1-(oxan-4-yl)-4-[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]piperidine

• ChemBase编号: 442631
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: n1c(n[nH]c1C1CCN(CC1)C1CCOCC1)C1COCC1
• Canonical SMILES: O1CCC(CC1)N1CCC(CC1)c1[nH]nc(n1)C1COCC1
• InChI: InChI=1S/C16H26N4O2/c1-6-20(14-4-9-21-10-5-14)7-2-12(1)15-17-16(19-18-15)13-3-8-22-11-13/h12-14H,1-11H2,(H,17,18,19)
• InChIKey: VMLXWAMXJIOUPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-yl)-4-[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]piperidine
• IUPAC传统名: 1-(oxan-4-yl)-4-[5-(oxolan-3-yl)-2H-1,2,4-triazol-3-yl]piperidine
• 别名: 4-[3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]-1-(tetrahydro-2H-pyran-4-yl)piperidine

理论计算性质

JChem

• Acid pKa: 8.946401
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7042637
• LogD (pH = 7.4): -1.2212828
• Log P: 0.024952987
• 摩尔折射率: 86.1821 cm^3
• 极化性: 32.620705 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -1.91
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 3