1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-4-methylpentane-1,2-dione

• ChemBase编号: 665021
• 分子式: C24H27NO3
• 平均质量: 377.47608
• 单一同位素质量: 377.19909373
• SMILES: N1(C(=O)C(=O)CC(C)C)CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: CC(CC(=O)C(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2)C
• InChI: InChI=1S/C24H27NO3/c1-15(2)13-21(26)24(28)25-12-4-6-18(14-25)23(27)20-11-10-17-9-8-16-5-3-7-19(20)22(16)17/h3,5,7,10-11,15,18H,4,6,8-9,12-14H2,1-2H3
• InChIKey: AFZTXUPOLPHPOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-4-methylpentane-1,2-dione
• IUPAC传统名: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-4-methylpentane-1,2-dione
• 别名: 1-[3-(1,2-dihydroacenaphthylen-5-ylcarbonyl)piperidin-1-yl]-4-methyl-1-oxopentan-2-one

理论计算性质

JChem

• Acid pKa: 16.304949
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.6742578
• LogD (pH = 7.4): 4.6742578
• Log P: 4.6742578
• 摩尔折射率: 110.1572 cm^3
• 极化性: 43.3458 Å^3
• 极化表面积: 54.45 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: 3.92
• LOG S: -6.41
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 5