1-{[2-(furan-2-yl)phenyl]methyl}-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine

• ChemBase ID: 388874
• Molecular Formular: C28H32N2O3
• Molecular Mass: 444.56528
• Monoisotopic Mass: 444.24129289
• SMILES: C(=O)(c1c(OC2CCN(Cc3c(c4occc4)cccc3)CC2)cccc1)N1CCCCC1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)Cc1ccccc1c1ccco1)N1CCCCC1
• InChI: InChI=1S/C28H32N2O3/c31-28(30-16-6-1-7-17-30)25-11-4-5-12-27(25)33-23-14-18-29(19-15-23)21-22-9-2-3-10-24(22)26-13-8-20-32-26/h2-5,8-13,20,23H,1,6-7,14-19,21H2
• InChIKey: KBXAYGVBZPSVFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(furan-2-yl)phenyl]methyl}-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine
• IUPAC Traditional name: 1-{[2-(furan-2-yl)phenyl]methyl}-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine
• Synonyms: 1-[2-(2-furyl)benzyl]-4-[2-(1-piperidinylcarbonyl)phenoxy]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5520912
• LogD (pH = 7.4): 3.3043165
• Log P: 4.422684
• Molar Refractivity: 131.1258 cm^3
• Polarizability: 51.597626 Å^3
• Polar Surface Area: 45.92 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: 4.84
• LOG S: -5.13
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 6