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

• ChemBase ID: 605131
• Molecular Formular: C28H36N2O3
• Molecular Mass: 448.59704
• Monoisotopic Mass: 448.27259302
• SMILES: C(=O)(N1CCCC1)c1ccc(OC2CCN(Cc3cc(OC4CCCC4)ccc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1cccc(c1)OC1CCCC1)N1CCCC1
• InChI: InChI=1S/C28H36N2O3/c31-28(30-16-3-4-17-30)23-10-12-25(13-11-23)32-26-14-18-29(19-15-26)21-22-6-5-9-27(20-22)33-24-7-1-2-8-24/h5-6,9-13,20,24,26H,1-4,7-8,14-19,21H2
• InChIKey: KGHIREUZCSXFPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8806611
• LogD (pH = 7.4): 3.653885
• Log P: 4.4676743
• Molar Refractivity: 131.8741 cm^3
• Polarizability: 51.070587 Å^3
• Polar Surface Area: 42.01 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: 4.7
• LOG S: -5.55
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 7