4-(3-benzoylpiperidine-1-carbonyl)-1-ethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 510742
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: c1(C(=O)N2CC(C(=O)c3ccccc3)CCC2)cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCCC(C1)C(=O)c1ccccc1
• InChI: InChI=1S/C20H22N2O3/c1-2-21-12-10-16(13-18(21)23)20(25)22-11-6-9-17(14-22)19(24)15-7-4-3-5-8-15/h3-5,7-8,10,12-13,17H,2,6,9,11,14H2,1H3
• InChIKey: HUQIGQMIFDTVJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-benzoylpiperidine-1-carbonyl)-1-ethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 4-(3-benzoylpiperidine-1-carbonyl)-1-ethylpyridin-2-one
• 别名: 4-[(3-benzoyl-1-piperidinyl)carbonyl]-1-ethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 16.390114
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6560655
• LogD (pH = 7.4): 1.6560664
• Log P: 1.6560664
• 摩尔折射率: 97.3504 cm^3
• 极化性: 36.63984 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.8
• 极化表面积: 59.38 Å^2
• 可自由旋转的化学键: 4