6-ethyl-4-[4-(2-phenoxyacetyl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 581727
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(C(=O)N2CCN(C(=O)COc3ccccc3)CC2)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N1CCN(CC1)C(=O)COc1ccccc1
• InChI: InChI=1S/C20H23N3O4/c1-2-16-12-15(13-18(24)21-16)20(26)23-10-8-22(9-11-23)19(25)14-27-17-6-4-3-5-7-17/h3-7,12-13H,2,8-11,14H2,1H3,(H,21,24)
• InChIKey: AIBDLENXYKVCPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-4-[4-(2-phenoxyacetyl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-ethyl-4-[4-(2-phenoxyacetyl)piperazine-1-carbonyl]-1H-pyridin-2-one
• 别名: 6-ethyl-4-{[4-(phenoxyacetyl)piperazin-1-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.937919
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4078355
• LogD (pH = 7.4): 0.40772638
• Log P: 0.4078379
• 摩尔折射率: 102.2866 cm^3
• 极化性: 38.497215 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.45
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 5