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

• ChemBase ID: 399236
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(C(=O)CCC(=O)N)CCC1
• Canonical SMILES: NC(=O)CCC(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C22H24N2O3/c23-19(25)10-11-20(26)24-12-2-4-16(13-24)22(27)18-9-8-15-7-6-14-3-1-5-17(18)21(14)15/h1,3,5,8-9,16H,2,4,6-7,10-13H2,(H2,23,25)
• InChIKey: GWFHOIOLOISORN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-4-oxobutanamide
• IUPAC Traditional name: 4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-4-oxobutanamide
• Synonyms: 4-[3-(1,2-dihydro-5-acenaphthylenylcarbonyl)-1-piperidinyl]-4-oxobutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.883391
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9708346
• LogD (pH = 7.4): 1.9708347
• Log P: 1.9708347
• Molar Refractivity: 103.7502 cm^3
• Polarizability: 40.786514 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.59
• LOG S: -2.66
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 5