5-ethyl-1'-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 692242
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1c(N2CCC3(c4c([nH]cn4)CCN3CC)CC2)onc1c1ccccc1
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)c1onc(n1)c1ccccc1)nc[nH]2
• InChI: InChI=1S/C20H24N6O/c1-2-26-11-8-16-17(22-14-21-16)20(26)9-12-25(13-10-20)19-23-18(24-27-19)15-6-4-3-5-7-15/h3-7,14H,2,8-13H2,1H3,(H,21,22)
• InChIKey: MKSRAHVKQRGHIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-1'-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-ethyl-1'-(3-phenyl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-ethyl-1'-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0831895
• LogD (pH = 7.4): 2.5407746
• Log P: 2.8617375
• 摩尔折射率: 116.5693 cm^3
• 极化性: 39.816463 Å^3
• 极化表面积: 74.08 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: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.73
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 3