1-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 581333
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(n(ccn1)C(C)C)C1CN(Cc2nc(no2)C(C)C)CCC1
• Canonical SMILES: CC(c1noc(n1)CN1CCCC(C1)c1nccn1C(C)C)C
• InChI: InChI=1S/C17H27N5O/c1-12(2)16-19-15(23-20-16)11-21-8-5-6-14(10-21)17-18-7-9-22(17)13(3)4/h7,9,12-14H,5-6,8,10-11H2,1-4H3
• InChIKey: RFVNRJLWCIIAIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-(1-isopropylimidazol-2-yl)piperidine
• 别名: 3-(1-isopropyl-1H-imidazol-2-yl)-1-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6706514
• LogD (pH = 7.4): 2.7135825
• Log P: 3.0015619
• 摩尔折射率: 91.4714 cm^3
• 极化性: 34.50637 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 2.13
• LOG S: -2.33
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5