3-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-2H-chromen-2-one

• ChemBase ID: 657834
• Molecular Formular: C28H23NO4
• Molecular Mass: 437.48652
• Monoisotopic Mass: 437.16270822
• SMILES: c1(C(=O)N2CC(C(=O)c3c4c5c(cc3)CCc5ccc4)CCC2)c(=O)oc2c(c1)cccc2
• Canonical SMILES: O=c1oc2ccccc2cc1C(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C28H23NO4/c30-26(22-13-12-18-11-10-17-6-3-8-21(22)25(17)18)20-7-4-14-29(16-20)27(31)23-15-19-5-1-2-9-24(19)33-28(23)32/h1-3,5-6,8-9,12-13,15,20H,4,7,10-11,14,16H2
• InChIKey: LNLYKGNKPBMBOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-2H-chromen-2-one
• IUPAC Traditional name: 3-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]chromen-2-one
• Synonyms: 3-{[3-(1,2-dihydro-5-acenaphthylenylcarbonyl)-1-piperidinyl]carbonyl}-2H-chromen-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.306223
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.546863
• LogD (pH = 7.4): 4.546863
• Log P: 4.546863
• Molar Refractivity: 126.0139 cm^3
• Polarizability: 49.02576 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.15
• LOG S: -5.28
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3