1-{[3-(furan-2-yl)phenyl]methyl}-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase ID: 583778
• Molecular Formular: C27H30N2O3
• Molecular Mass: 430.5387
• Monoisotopic Mass: 430.22564283
• SMILES: C(=O)(N1CCCC1)c1ccc(OC2CCN(Cc3cc(c4occc4)ccc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1cccc(c1)c1ccco1)N1CCCC1
• InChI: InChI=1S/C27H30N2O3/c30-27(29-14-1-2-15-29)22-8-10-24(11-9-22)32-25-12-16-28(17-13-25)20-21-5-3-6-23(19-21)26-7-4-18-31-26/h3-11,18-19,25H,1-2,12-17,20H2
• InChIKey: KGOJQYOCNVPCCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(furan-2-yl)phenyl]methyl}-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC Traditional name: 1-{[3-(furan-2-yl)phenyl]methyl}-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• Synonyms: 1-[3-(2-furyl)benzyl]-4-[4-(1-pyrrolidinylcarbonyl)phenoxy]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2004247
• LogD (pH = 7.4): 2.9670684
• Log P: 3.9781158
• Molar Refractivity: 126.5248 cm^3
• Polarizability: 49.748707 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: 4.58
• LOG S: -5.4
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 6