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

• ChemBase编号: 770383
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: n1c(n[nH]c1CCCN1CCCCC1)C1CCOCC1
• Canonical SMILES: C1CCN(CC1)CCCc1[nH]nc(n1)C1CCOCC1
• InChI: InChI=1S/C15H26N4O/c1-2-8-19(9-3-1)10-4-5-14-16-15(18-17-14)13-6-11-20-12-7-13/h13H,1-12H2,(H,16,17,18)
• InChIKey: JUCRUCMBKWOPIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.3236685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5236522
• LogD (pH = 7.4): 0.07699064
• Log P: 1.5855175
• 摩尔折射率: 81.7607 cm^3
• 极化性: 30.797659 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: 1.32
• LOG S: -1.35
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5