5-methyl-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: 718771
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1c(N2CCC3(c4c([nH]cn4)CCN3C)CC2)onc1c1ccccc1
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)c1onc(n1)c1ccccc1)nc[nH]2
• InChI: InChI=1S/C19H22N6O/c1-24-10-7-15-16(21-13-20-15)19(24)8-11-25(12-9-19)18-22-17(23-26-18)14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H,20,21)
• InChIKey: NTLQTICURHRKRI-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)-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)-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)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• 极化性: 37.97572 Å^3
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 12.95562
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9453095
• LogD (pH = 7.4): 2.2911093
• Log P: 2.5119534
• 摩尔折射率: 111.8207 cm^3

Provided by Chembridge

• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.17