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

• ChemBase编号: 573741
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1c(onc1COc1ccccc1)CN1C(CCn2cncc2)CCCC1
• Canonical SMILES: C1CCN(C(C1)CCn1cncc1)Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C20H25N5O2/c1-2-7-18(8-3-1)26-15-19-22-20(27-23-19)14-25-11-5-4-6-17(25)9-12-24-13-10-21-16-24/h1-3,7-8,10,13,16-17H,4-6,9,11-12,14-15H2
• InChIKey: MOJYXLKNVAJLDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-1-yl)ethyl]-1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• IUPAC传统名: 2-[2-(imidazol-1-yl)ethyl]-1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• 别名: 2-[2-(1H-imidazol-1-yl)ethyl]-1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-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): 0.14833933
• LogD (pH = 7.4): 2.3037837
• Log P: 2.6657462
• 摩尔折射率: 103.7484 cm^3
• 极化性: 39.409542 Å^3
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.33
• LOG S: -2.32
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 8