1-[(4-{[1-(furan-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]-4-phenylpiperidine

• ChemBase ID: 597493
• Molecular Formular: C29H34N2O3
• Molecular Mass: 458.59186
• Monoisotopic Mass: 458.25694296
• SMILES: C(=O)(N1CC(COc2ccc(CN3CCC(CC3)c3ccccc3)cc2)CCC1)c1cocc1
• Canonical SMILES: O=C(c1ccoc1)N1CCCC(C1)COc1ccc(cc1)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C29H34N2O3/c32-29(27-14-18-33-22-27)31-15-4-5-24(20-31)21-34-28-10-8-23(9-11-28)19-30-16-12-26(13-17-30)25-6-2-1-3-7-25/h1-3,6-11,14,18,22,24,26H,4-5,12-13,15-17,19-21H2
• InChIKey: OAWDAVOESCIJSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-{[1-(furan-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]-4-phenylpiperidine
• IUPAC Traditional name: 1-[(4-{[1-(furan-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]-4-phenylpiperidine
• Synonyms: 1-(3-furoyl)-3-({4-[(4-phenyl-1-piperidinyl)methyl]phenoxy}methyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5812984
• LogD (pH = 7.4): 3.1781898
• Log P: 4.7784386
• Molar Refractivity: 135.4749 cm^3
• Polarizability: 51.98642 Å^3
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.76
• LOG S: -5.57
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 7