1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine

• ChemBase编号: 386461
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1CCC(c2nc(no2)c2ccccc2)CC1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N1CCC(CC1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C22H21N5O2/c1-15-7-8-19-23-18(14-27(19)13-15)22(28)26-11-9-17(10-12-26)21-24-20(25-29-21)16-5-3-2-4-6-16/h2-8,13-14,17H,9-12H2,1H3
• InChIKey: IXLJWQWQTRJBAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine
• IUPAC传统名: 1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine
• 别名: 6-methyl-2-{[4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-piperidinyl]carbonyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.67009
• LogD (pH = 7.4): 3.6789658
• Log P: 3.67908
• 摩尔折射率: 121.7415 cm^3
• 极化性: 41.35144 Å^3
• 极化表面积: 76.53 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: 0
• Log P: 2.99
• LOG S: -4.58
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 3