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

• ChemBase ID: 652506
• Molecular Formular: C26H23NO3
• Molecular Mass: 397.46572
• Monoisotopic Mass: 397.1677936
• SMILES: C(=O)(N1CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1)C(=O)c1ccccc1
• Canonical SMILES: O=C(C(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2)c1ccccc1
• InChI: InChI=1S/C26H23NO3/c28-24(22-14-13-18-12-11-17-8-4-10-21(22)23(17)18)20-9-5-15-27(16-20)26(30)25(29)19-6-2-1-3-7-19/h1-4,6-8,10,13-14,20H,5,9,11-12,15-16H2
• InChIKey: DMKQDIPAYGOYHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-2-phenylethane-1,2-dione
• IUPAC Traditional name: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-2-phenylethane-1,2-dione
• Synonyms: 2-[3-(1,2-dihydro-5-acenaphthylenylcarbonyl)-1-piperidinyl]-2-oxo-1-phenylethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.30479
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6667476
• LogD (pH = 7.4): 4.6667476
• Log P: 4.6667476
• Molar Refractivity: 116.6467 cm^3
• Polarizability: 45.559498 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.45
• LOG S: -4.73
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 4