3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(furan-3-carbonyl)piperidine

• ChemBase ID: 762179
• Molecular Formular: C23H21NO3
• Molecular Mass: 359.41774
• Monoisotopic Mass: 359.15214354
• SMILES: N1(C(=O)c2cocc2)CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: O=C(c1ccoc1)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C23H21NO3/c25-22(17-4-2-11-24(13-17)23(26)18-10-12-27-14-18)20-9-8-16-7-6-15-3-1-5-19(20)21(15)16/h1,3,5,8-10,12,14,17H,2,4,6-7,11,13H2
• InChIKey: ICVXASLVWOVOHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(furan-3-carbonyl)piperidine
• IUPAC Traditional name: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(furan-3-carbonyl)piperidine
• Synonyms: 1,2-dihydro-5-acenaphthylenyl[1-(3-furoyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.306252
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9473345
• LogD (pH = 7.4): 3.9473345
• Log P: 3.9473345
• Molar Refractivity: 104.2186 cm^3
• Polarizability: 40.301205 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.76
• LOG S: -4.28
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 3