3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidine

• ChemBase ID: 549959
• Molecular Formular: C25H27NO3
• Molecular Mass: 389.48678
• Monoisotopic Mass: 389.19909373
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(Cc2oc(cc2)COC)CCC1
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C25H27NO3/c1-28-16-21-11-10-20(29-21)15-26-13-3-5-19(14-26)25(27)23-12-9-18-8-7-17-4-2-6-22(23)24(17)18/h2,4,6,9-12,19H,3,5,7-8,13-16H2,1H3
• InChIKey: AJFHDAVUQBQYOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidine
• IUPAC Traditional name: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidine
• Synonyms: 1,2-dihydro-5-acenaphthylenyl(1-{[5-(methoxymethyl)-2-furyl]methyl}-3-piperidinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.409771
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9475607
• LogD (pH = 7.4): 3.6955462
• Log P: 4.306518
• Molar Refractivity: 115.2116 cm^3
• Polarizability: 45.222797 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.71
• LOG S: -4.07
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 5