1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-2-(propan-2-yloxy)ethan-1-one

• ChemBase编号: 488734
• 分子式: C23H27NO3
• 平均质量: 365.46538
• 单一同位素质量: 365.19909373
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(C(=O)COC(C)C)CCC1
• Canonical SMILES: CC(OCC(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2)C
• InChI: InChI=1S/C23H27NO3/c1-15(2)27-14-21(25)24-12-4-6-18(13-24)23(26)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: CGMMFOAUMWOVAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-2-(propan-2-yloxy)ethan-1-one
• IUPAC传统名: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-2-isopropoxyethanone
• 别名: 1,2-dihydroacenaphthylen-5-yl[1-(isopropoxyacetyl)piperidin-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 16.309494
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.552176
• LogD (pH = 7.4): 3.552176
• Log P: 3.552176
• 摩尔折射率: 106.6555 cm^3
• 极化性: 42.124462 Å^3
• 极化表面积: 46.61 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: 4.34
• LOG S: -6.68
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5