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

• ChemBase ID: 659990
• Molecular Formular: C23H23NO2
• Molecular Mass: 345.43422
• Monoisotopic Mass: 345.17287898
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(c1ccc2c3c1cccc3CC2)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C23H23NO2/c25-23(18-5-2-12-24(14-18)15-19-6-3-13-26-19)21-11-10-17-9-8-16-4-1-7-20(21)22(16)17/h1,3-4,6-7,10-11,13,18H,2,5,8-9,12,14-15H2
• InChIKey: OZWZHDBOTWKQBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.409771
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0023584
• LogD (pH = 7.4): 3.770698
• Log P: 4.51074
• Molar Refractivity: 103.767 cm^3
• Polarizability: 40.875214 Å^3
• Polar Surface Area: 33.45 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: 4.94
• LOG S: -3.8
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 4