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

• ChemBase编号: 570303
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1c(onc1C(C)C)C1CN(C(=O)c2cn3c(nc(c3)C)cc2)CCC1
• Canonical SMILES: Cc1cn2c(n1)ccc(c2)C(=O)N1CCCC(C1)c1onc(n1)C(C)C
• InChI: InChI=1S/C19H23N5O2/c1-12(2)17-21-18(26-22-17)14-5-4-8-23(10-14)19(25)15-6-7-16-20-13(3)9-24(16)11-15/h6-7,9,11-12,14H,4-5,8,10H2,1-3H3
• InChIKey: ITMOLBWUXNGEKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}-3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC传统名: 3-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}piperidine
• 别名: 6-{[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]carbonyl}-2-methylimidazo[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): 1.817144
• LogD (pH = 7.4): 2.4602933
• Log P: 2.4811194
• 摩尔折射率: 99.9245 cm^3
• 极化性: 36.54505 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: 1.05
• LOG S: -2.67
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 3