2-[3-(2-methoxybenzoyl)piperidin-1-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine

• ChemBase编号: 573944
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1c(onc1C)c1cnc(N2CC(C(=O)c3c(OC)cccc3)CCC2)cc1
• Canonical SMILES: COc1ccccc1C(=O)C1CCCN(C1)c1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C21H22N4O3/c1-14-23-21(28-24-14)15-9-10-19(22-12-15)25-11-5-6-16(13-25)20(26)17-7-3-4-8-18(17)27-2/h3-4,7-10,12,16H,5-6,11,13H2,1-2H3
• InChIKey: KHXLXAKJTFNMEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-methoxybenzoyl)piperidin-1-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine
• IUPAC传统名: 2-[3-(2-methoxybenzoyl)piperidin-1-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine
• 别名: (2-methoxyphenyl){1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidin-3-yl}methanone

理论计算性质

JChem

• Acid pKa: 15.79678
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.5330403
• LogD (pH = 7.4): 3.5905173
• Log P: 3.591304
• 摩尔折射率: 117.4935 cm^3
• 极化性: 40.211014 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.91
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 5