1-[4-(2-ethylpyrimidine-5-carbonyl)piperazin-1-yl]-2-phenoxyethan-1-one

• ChemBase编号: 675438
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: C(=O)(N1CCN(C(=O)COc2ccccc2)CC1)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCN(CC1)C(=O)COc1ccccc1
• InChI: InChI=1S/C19H22N4O3/c1-2-17-20-12-15(13-21-17)19(25)23-10-8-22(9-11-23)18(24)14-26-16-6-4-3-5-7-16/h3-7,12-13H,2,8-11,14H2,1H3
• InChIKey: CTMXUFOGXICKLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-ethylpyrimidine-5-carbonyl)piperazin-1-yl]-2-phenoxyethan-1-one
• IUPAC传统名: 1-[4-(2-ethylpyrimidine-5-carbonyl)piperazin-1-yl]-2-phenoxyethanone
• 别名: 2-ethyl-5-{[4-(phenoxyacetyl)-1-piperazinyl]carbonyl}pyrimidine

理论计算性质

JChem

• Acid pKa: 16.56279
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.081085
• LogD (pH = 7.4): 1.0810971
• Log P: 1.0810972
• 摩尔折射率: 97.1288 cm^3
• 极化性: 36.808384 Å^3
• 极化表面积: 75.63 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: -0.12
• LOG S: -2.99
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5