2-(4-benzylpiperidin-1-yl)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde

• ChemBase编号: 121575
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(nc2n(c(=O)c1C=O)cccc2C)N1CCC(Cc2ccccc2)CC1
• Canonical SMILES: O=Cc1c(nc2n(c1=O)cccc2C)N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-16-6-5-11-25-20(16)23-21(19(15-26)22(25)27)24-12-9-18(10-13-24)14-17-7-3-2-4-8-17/h2-8,11,15,18H,9-10,12-14H2,1H3
• InChIKey: HYMYUGHIQVOBAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-benzylpiperidin-1-yl)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde
• IUPAC传统名: 2-(4-benzylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
• 别名: 2-(4-benzylpiperidin-1-yl)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde

登记号

• PubChem SID: 162215928
• PubChem CID: 1945373

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3923924
• LogD (pH = 7.4): 3.39243
• Log P: 3.3924305
• 摩尔折射率: 116.827 cm^3
• 极化性: 39.950626 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