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

• ChemBase编号: 546053
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: n1c(noc1c1ccccc1)N1CCC2(c3c([nH]cn3)CCN2CCCC)CC1
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)c1noc(n1)c1ccccc1)nc[nH]2
• InChI: InChI=1S/C22H28N6O/c1-2-3-12-28-13-9-18-19(24-16-23-18)22(28)10-14-27(15-11-22)21-25-20(29-26-21)17-7-5-4-6-8-17/h4-8,16H,2-3,9-15H2,1H3,(H,23,24)
• InChIKey: MVJXJMAPTGRAED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-1'-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-butyl-1'-(5-phenyl-1,2,4-oxadiazol-3-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-butyl-1'-(5-phenyl-1,2,4-oxadiazol-3-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): 1.1887023
• LogD (pH = 7.4): 2.7395644
• Log P: 3.4603872
• 摩尔折射率: 125.8575 cm^3
• 极化性: 43.50045 Å^3
• 极化表面积: 74.08 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: 1
• Log P: 3.27
• LOG S: -3.84
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 5