3-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 778657
• 分子式: C26H26N2O3
• 平均质量: 414.49624
• 单一同位素质量: 414.1943427
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)C(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C26H26N2O3/c1-15-13-16(2)27-25(30)22(15)26(31)28-12-4-6-19(14-28)24(29)21-11-10-18-9-8-17-5-3-7-20(21)23(17)18/h3,5,7,10-11,13,19H,4,6,8-9,12,14H2,1-2H3,(H,27,30)
• InChIKey: OJLZIRXSXMKQML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
• 别名: 3-{[3-(1,2-dihydro-5-acenaphthylenylcarbonyl)-1-piperidinyl]carbonyl}-4,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.033957
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2257977
• LogD (pH = 7.4): 3.22571
• Log P: 3.2257993
• 摩尔折射率: 122.6117 cm^3
• 极化性: 46.95094 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -5.78
• 极化表面积: 70.24 Å^2
• 可自由旋转的化学键: 3