1-ethyl-4-[3-(2-phenylacetyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 629534
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: c1(C(=O)N2CC(C(=O)Cc3ccccc3)CCC2)cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCCC(C1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C21H24N2O3/c1-2-22-12-10-17(14-20(22)25)21(26)23-11-6-9-18(15-23)19(24)13-16-7-4-3-5-8-16/h3-5,7-8,10,12,14,18H,2,6,9,11,13,15H2,1H3
• InChIKey: SOKWBYITDBIWDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[3-(2-phenylacetyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-4-[3-(2-phenylacetyl)piperidine-1-carbonyl]pyridin-2-one
• 别名: 1-ethyl-4-{[3-(phenylacetyl)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 15.395799
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0657918
• LogD (pH = 7.4): 2.0657928
• Log P: 2.0657928
• 摩尔折射率: 101.8063 cm^3
• 极化性: 38.499416 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.81
• 极化表面积: 59.38 Å^2
• 可自由旋转的化学键: 5