2-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]phenol

• ChemBase ID: 508097
• Molecular Formular: C25H23NO3
• Molecular Mass: 385.45502
• Monoisotopic Mass: 385.1677936
• SMILES: C(=O)(N1CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1)c1c(O)cccc1
• Canonical SMILES: Oc1ccccc1C(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C25H23NO3/c27-22-9-2-1-7-21(22)25(29)26-14-4-6-18(15-26)24(28)20-13-12-17-11-10-16-5-3-8-19(20)23(16)17/h1-3,5,7-9,12-13,18,27H,4,6,10-11,14-15H2
• InChIKey: WHZPIHGROXSNDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]phenol
• IUPAC Traditional name: 2-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]phenol
• Synonyms: 1,2-dihydroacenaphthylen-5-yl[1-(2-hydroxybenzoyl)piperidin-3-yl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.175647
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.1526146
• LogD (pH = 7.4): 5.0867405
• Log P: 5.153524
• Molar Refractivity: 113.6861 cm^3
• Polarizability: 44.053078 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.34
• LOG S: -6.25
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3