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

• ChemBase ID: 704837
• Molecular Formular: C21H23NO2
• Molecular Mass: 321.41282
• Monoisotopic Mass: 321.17287898
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(C(=O)CC)CCC1
• Canonical SMILES: CCC(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C21H23NO2/c1-2-19(23)22-12-4-6-16(13-22)21(24)18-11-10-15-9-8-14-5-3-7-17(18)20(14)15/h3,5,7,10-11,16H,2,4,6,8-9,12-13H2,1H3
• InChIKey: SEONLWMIUPBSJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]propan-1-one
• Synonyms: 1,2-dihydro-5-acenaphthylenyl(1-propionyl-3-piperidinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.310726
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6534503
• LogD (pH = 7.4): 3.6534505
• Log P: 3.6534505
• Molar Refractivity: 95.6616 cm^3
• Polarizability: 37.76645 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.48
• LOG S: -3.64
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2