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

• ChemBase编号: 452806
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(Cc1nc(no1)c1ccccc1)CC2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)Cc1onc(n1)c1ccccc1)nc[nH]2
• InChI: InChI=1S/C20H24N6O/c1-25-10-7-16-18(22-14-21-16)20(25)8-11-26(12-9-20)13-17-23-19(24-27-17)15-5-3-2-4-6-15/h2-6,14H,7-13H2,1H3,(H,21,22)
• InChIKey: RVKOITOXPGIDMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.95563
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5712696
• LogD (pH = 7.4): 0.9349375
• Log P: 1.7200978
• 摩尔折射率: 115.7885 cm^3
• 极化性: 40.20874 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: 6
• 质子供体: 1
• Log P: 2.24
• LOG S: -2.75
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 3