4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidine

• ChemBase编号: 727402
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: n1c(onc1CC1CCN(Cc2ncnn2CC)CC1)C1CC1
• Canonical SMILES: CCn1ncnc1CN1CCC(CC1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C16H24N6O/c1-2-22-15(17-11-18-22)10-21-7-5-12(6-8-21)9-14-19-16(23-20-14)13-3-4-13/h11-13H,2-10H2,1H3
• InChIKey: QPKAWSZRDGSBRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidine
• IUPAC传统名: 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidine
• 别名: 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4684074
• LogD (pH = 7.4): 1.6224954
• Log P: 1.7032475
• 摩尔折射率: 100.2055 cm^3
• 极化性: 32.91774 Å^3
• 极化表面积: 72.87 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: 6
• 质子供体: 0
• Log P: 0.46
• LOG S: -0.89
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6