ethyl 2-{1-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]piperidin-2-yl}acetate

• ChemBase编号: 600307
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: c1(=O)n(CC(=O)N2C(CC(=O)OCC)CCCC2)cccn1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)Cn1cccnc1=O
• InChI: InChI=1S/C15H21N3O4/c1-2-22-14(20)10-12-6-3-4-9-18(12)13(19)11-17-8-5-7-16-15(17)21/h5,7-8,12H,2-4,6,9-11H2,1H3
• InChIKey: ZPLXQDNCOCWUCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]piperidin-2-yl}acetate
• IUPAC传统名: ethyl 2-{1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidin-2-yl}acetate
• 别名: ethyl {1-[(2-oxo-1(2H)-pyrimidinyl)acetyl]-2-piperidinyl}acetate

理论计算性质

JChem

• Acid pKa: 16.198984
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.1765064
• LogD (pH = 7.4): -0.1765063
• Log P: -0.1765063
• 摩尔折射率: 79.7896 cm^3
• 极化性: 30.647821 Å^3
• 极化表面积: 79.28 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: 5
• 质子供体: 0
• Log P: 0.31
• LOG S: -3.02
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 6