ethyl 2-[1-(2-oxo-6-phenyl-1,2-dihydropyridine-3-carbonyl)piperidin-2-yl]acetate

• ChemBase编号: 672824
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: c1(C(=O)N2C(CC(=O)OCC)CCCC2)c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C21H24N2O4/c1-2-27-19(24)14-16-10-6-7-13-23(16)21(26)17-11-12-18(22-20(17)25)15-8-4-3-5-9-15/h3-5,8-9,11-12,16H,2,6-7,10,13-14H2,1H3,(H,22,25)
• InChIKey: VEWRZBLPIDVBHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[1-(2-oxo-6-phenyl-1,2-dihydropyridine-3-carbonyl)piperidin-2-yl]acetate
• IUPAC传统名: ethyl 2-[1-(2-oxo-6-phenyl-1H-pyridine-3-carbonyl)piperidin-2-yl]acetate
• 别名: ethyl {1-[(2-oxo-6-phenyl-1,2-dihydro-3-pyridinyl)carbonyl]-2-piperidinyl}acetate

理论计算性质

JChem

• Acid pKa: 10.10908
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6702403
• LogD (pH = 7.4): 1.6694993
• Log P: 1.6702503
• 摩尔折射率: 103.5322 cm^3
• 极化性: 39.271255 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.7
• 极化表面积: 79.47 Å^2
• 可自由旋转的化学键: 6