2-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-N-ethylacetamide

• ChemBase编号: 314719
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(CC(=O)NCC)CCC1
• Canonical SMILES: CCNC(=O)CN1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C22H26N2O2/c1-2-23-20(25)14-24-12-4-6-17(13-24)22(26)19-11-10-16-9-8-15-5-3-7-18(19)21(15)16/h3,5,7,10-11,17H,2,4,6,8-9,12-14H2,1H3,(H,23,25)
• InChIKey: SXMGAMQFUICJGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.49933
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4306564
• LogD (pH = 7.4): 2.8205276
• Log P: 2.977545
• 摩尔折射率: 104.3156 cm^3
• 极化性: 41.13413 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 4.29
• LOG S: -6.53
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5