1-methyl-5-[3-(2-phenylacetyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 584684
• 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)Cc3ccccc3)CCC2)cn(c(=O)cc1)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1ccc(=O)n(c1)C)Cc1ccccc1
• InChI: InChI=1S/C20H22N2O3/c1-21-13-17(9-10-19(21)24)20(25)22-11-5-8-16(14-22)18(23)12-15-6-3-2-4-7-15/h2-4,6-7,9-10,13,16H,5,8,11-12,14H2,1H3
• InChIKey: QDARYQKQWYQRFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[3-(2-phenylacetyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-methyl-5-[3-(2-phenylacetyl)piperidine-1-carbonyl]pyridin-2-one
• 别名: 1-methyl-5-{[3-(phenylacetyl)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 15.395798
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7089834
• LogD (pH = 7.4): 1.7089847
• Log P: 1.7089849
• 摩尔折射率: 97.0577 cm^3
• 极化性: 36.658913 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: 0.69
• LOG S: -2.26
• 极化表面积: 59.38 Å^2
• 可自由旋转的化学键: 4