1-(4-phenylbutan-2-yl)-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase ID: 742678
• Molecular Formular: C26H34N2O2
• Molecular Mass: 406.56036
• Monoisotopic Mass: 406.26202834
• SMILES: C(=O)(N1CCCC1)c1ccc(OC2CCN(CC2)C(CCc2ccccc2)C)cc1
• Canonical SMILES: CC(N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCC1)CCc1ccccc1
• InChI: InChI=1S/C26H34N2O2/c1-21(9-10-22-7-3-2-4-8-22)27-19-15-25(16-20-27)30-24-13-11-23(12-14-24)26(29)28-17-5-6-18-28/h2-4,7-8,11-14,21,25H,5-6,9-10,15-20H2,1H3
• InChIKey: FTTWLOYZULHCLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-phenylbutan-2-yl)-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC Traditional name: 1-(4-phenylbutan-2-yl)-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• Synonyms: 1-(1-methyl-3-phenylpropyl)-4-[4-(1-pyrrolidinylcarbonyl)phenoxy]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0954936
• LogD (pH = 7.4): 2.5246217
• Log P: 4.420449
• Molar Refractivity: 122.7725 cm^3
• Polarizability: 47.381393 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.3
• LOG S: -5.16
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7