4-{4-[(4-benzylpiperidin-1-yl)methyl]phenoxy}-1-(furan-3-carbonyl)piperidine

• ChemBase ID: 701193
• Molecular Formular: C29H34N2O3
• Molecular Mass: 458.59186
• Monoisotopic Mass: 458.25694296
• SMILES: C(=O)(c1cocc1)N1CCC(CC1)Oc1ccc(CN2CCC(Cc3ccccc3)CC2)cc1
• Canonical SMILES: O=C(c1cocc1)N1CCC(CC1)Oc1ccc(cc1)CN1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C29H34N2O3/c32-29(26-14-19-33-22-26)31-17-12-28(13-18-31)34-27-8-6-25(7-9-27)21-30-15-10-24(11-16-30)20-23-4-2-1-3-5-23/h1-9,14,19,22,24,28H,10-13,15-18,20-21H2
• InChIKey: OONVRWRPXFQHKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(4-benzylpiperidin-1-yl)methyl]phenoxy}-1-(furan-3-carbonyl)piperidine
• IUPAC Traditional name: 4-{4-[(4-benzylpiperidin-1-yl)methyl]phenoxy}-1-(furan-3-carbonyl)piperidine
• Synonyms: 4-benzyl-1-(4-{[1-(3-furoyl)-4-piperidinyl]oxy}benzyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5479009
• LogD (pH = 7.4): 3.165628
• Log P: 4.7208495
• Molar Refractivity: 135.3567 cm^3
• Polarizability: 51.98724 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: 4.67
• LOG S: -5.28
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 7