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

• ChemBase编号: 385441
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1CC(c2nc(no2)CC(C)C)CCC1
• Canonical SMILES: CC(Cc1noc(n1)C1CCCN(C1)C(=O)c1cn2c(n1)ccc(c2)C)C
• InChI: InChI=1S/C20H25N5O2/c1-13(2)9-17-22-19(27-23-17)15-5-4-8-24(11-15)20(26)16-12-25-10-14(3)6-7-18(25)21-16/h6-7,10,12-13,15H,4-5,8-9,11H2,1-3H3
• InChIKey: YJUPXOVDNJANTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC传统名: 1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidine
• 别名: 2-{[3-(3-isobutyl-1,2,4-oxadiazol-5-yl)-1-piperidinyl]carbonyl}-6-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): 3.3498313
• LogD (pH = 7.4): 3.3587058
• Log P: 3.35882
• 摩尔折射率: 104.5773 cm^3
• 极化性: 38.38406 Å^3
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.54
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 4