1-ethyl-3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 331255
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)N1CCC(CC1)(O)c1ccc(cn1)C)C
• InChI: InChI=1S/C21H27N3O3/c1-5-24-16(4)12-15(3)18(20(24)26)19(25)23-10-8-21(27,9-11-23)17-7-6-14(2)13-22-17/h6-7,12-13,27H,5,8-11H2,1-4H3
• InChIKey: MVEFDKGLCGLFJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-4,6-dimethylpyridin-2-one
• 别名: 1-ethyl-3-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]carbonyl}-4,6-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.397561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.79974246
• LogD (pH = 7.4): 0.91659975
• Log P: 0.91833323
• 摩尔折射率: 106.2204 cm^3
• 极化性: 39.914696 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.65
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3