ethyl 2-{1-[3-(2-oxo-1,2-dihydropyridin-1-yl)propanoyl]piperidin-2-yl}acetate

• ChemBase编号: 753340
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: N1(C(=O)CCn2c(=O)cccc2)C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)CCn1ccccc1=O
• InChI: InChI=1S/C17H24N2O4/c1-2-23-17(22)13-14-7-3-6-11-19(14)16(21)9-12-18-10-5-4-8-15(18)20/h4-5,8,10,14H,2-3,6-7,9,11-13H2,1H3
• InChIKey: JOFSNTQHAMHKDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[3-(2-oxo-1,2-dihydropyridin-1-yl)propanoyl]piperidin-2-yl}acetate
• IUPAC传统名: ethyl 2-{1-[3-(2-oxopyridin-1-yl)propanoyl]piperidin-2-yl}acetate
• 别名: ethyl {1-[3-(2-oxo-1(2H)-pyridinyl)propanoyl]-2-piperidinyl}acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7237746
• LogD (pH = 7.4): 0.7237748
• Log P: 0.7237748
• 摩尔折射率: 87.4555 cm^3
• 极化性: 33.316803 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.41
• 极化表面积: 68.61 Å^2
• 可自由旋转的化学键: 7