ethyl 2-[1-(2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)piperidin-2-yl]acetate

• ChemBase编号: 660826
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: c1(C(=O)N2C(CC(=O)OCC)CCCC2)c(=O)[nH]c(nc1)C1CC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1cnc([nH]c1=O)C1CC1
• InChI: InChI=1S/C17H23N3O4/c1-2-24-14(21)9-12-5-3-4-8-20(12)17(23)13-10-18-15(11-6-7-11)19-16(13)22/h10-12H,2-9H2,1H3,(H,18,19,22)
• InChIKey: YNJLBMCHPPBDMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[1-(2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)piperidin-2-yl]acetate
• IUPAC传统名: ethyl 2-[1-(2-cyclopropyl-4-oxo-3H-pyrimidine-5-carbonyl)piperidin-2-yl]acetate
• 别名: ethyl {1-[(2-cyclopropyl-6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-2-piperidinyl}acetate

理论计算性质

JChem

• Acid pKa: 8.947106
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6260572
• LogD (pH = 7.4): 0.61544865
• Log P: 0.62619615
• 摩尔折射率: 86.5527 cm^3
• 极化性: 33.59337 Å^3
• 极化表面积: 88.07 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: 1
• Log P: 0.09
• LOG S: -3.02
• 极化表面积: 92.36 Å^2
• 可自由旋转的化学键: 6