ethyl 2-(1-{4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}piperidin-2-yl)acetate

• ChemBase编号: 689121
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C18H21N3O4/c1-2-25-16(22)11-13-7-3-5-9-20(13)17(23)14-12-19-15-8-4-6-10-21(15)18(14)24/h4,6,8,10,12-13H,2-3,5,7,9,11H2,1H3
• InChIKey: FEZHFUVFVLQEEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(1-{4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}piperidin-2-yl)acetate
• IUPAC传统名: ethyl 2-(1-{4-oxopyrido[1,2-a]pyrimidine-3-carbonyl}piperidin-2-yl)acetate
• 别名: ethyl {1-[(4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)carbonyl]-2-piperidinyl}acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8935496
• LogD (pH = 7.4): 0.89355016
• Log P: 0.89355016
• 摩尔折射率: 92.7329 cm^3
• 极化性: 34.929626 Å^3
• 极化表面积: 79.28 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: 5
• 质子供体: 0
• Log P: 0.7
• LOG S: -2.3
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 5