1-{4-[1-ethyl-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 509378
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: n1c(nn(c1C1CCN(C(=O)C)CC1)CC)C1COCC1
• Canonical SMILES: CCn1nc(nc1C1CCN(CC1)C(=O)C)C1COCC1
• InChI: InChI=1S/C15H24N4O2/c1-3-19-15(12-4-7-18(8-5-12)11(2)20)16-14(17-19)13-6-9-21-10-13/h12-13H,3-10H2,1-2H3
• InChIKey: OUVQCZXKLKMDKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-ethyl-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[2-ethyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 1-acetyl-4-[1-ethyl-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5101169
• LogD (pH = 7.4): 0.51015764
• Log P: 0.5101582
• 摩尔折射率: 91.9424 cm^3
• 极化性: 30.510187 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: -0.05
• LOG S: -2.6
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3