2-(4-benzylpiperidin-1-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde

• ChemBase编号: 121565
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c1(nc2n(c(=O)c1C=O)cccc2)N1CCC(Cc2ccccc2)CC1
• Canonical SMILES: O=Cc1c(nc2n(c1=O)cccc2)N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C21H21N3O2/c25-15-18-20(22-19-8-4-5-11-24(19)21(18)26)23-12-9-17(10-13-23)14-16-6-2-1-3-7-16/h1-8,11,15,17H,9-10,12-14H2
• InChIKey: WCHDSNRYSJPIQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-benzylpiperidin-1-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde
• IUPAC传统名: 2-(4-benzylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
• 别名: 2-(4-benzylpiperidin-1-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde

登记号

• PubChem SID: 162215918
• PubChem CID: 1856601

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9968307
• LogD (pH = 7.4): 2.9968793
• Log P: 2.99688
• 摩尔折射率: 112.4699 cm^3
• 极化性: 38.108532 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true