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

• ChemBase编号: 326613
• 分子式: C23H25NO3
• 平均质量: 363.4495
• 单一同位素质量: 363.18344367
• SMILES: N1(C(=O)C(=O)CCC)CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: CCCC(=O)C(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C23H25NO3/c1-2-5-20(25)23(27)24-13-4-7-17(14-24)22(26)19-12-11-16-10-9-15-6-3-8-18(19)21(15)16/h3,6,8,11-12,17H,2,4-5,7,9-10,13-14H2,1H3
• InChIKey: SPOOPAUFYQKEML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.304855
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.387239
• LogD (pH = 7.4): 4.387239
• Log P: 4.387239
• 摩尔折射率: 105.6086 cm^3
• 极化性: 41.50124 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: 3.57
• LOG S: -6.01
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 5