3-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 501303
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(c(=O)n2c(nc1)cccc2C)C(=O)N1CCC(CC1)(c1ccccc1)O
• Canonical SMILES: O=C(c1cnc2n(c1=O)c(C)ccc2)N1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C21H21N3O3/c1-15-6-5-9-18-22-14-17(20(26)24(15)18)19(25)23-12-10-21(27,11-13-23)16-7-3-2-4-8-16/h2-9,14,27H,10-13H2,1H3
• InChIKey: YZQIMJFOTZLAAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-6-methylpyrido[1,2-a]pyrimidin-4-one
• 别名: 3-[(4-hydroxy-4-phenylpiperidin-1-yl)carbonyl]-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 13.997433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9340925
• LogD (pH = 7.4): 0.9340929
• Log P: 0.934093
• 摩尔折射率: 104.6646 cm^3
• 极化性: 38.804096 Å^3
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.9
• 极化表面积: 74.91 Å^2
• 可自由旋转的化学键: 2