4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-(4-phenylbutan-2-yl)piperidine

• ChemBase ID: 635106
• Molecular Formular: C27H36N2O3
• Molecular Mass: 436.58634
• Monoisotopic Mass: 436.27259302
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(CC1)C(CCc1ccccc1)C
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C(CCc1ccccc1)C)C(=O)N1CCCC1
• InChI: InChI=1S/C27H36N2O3/c1-21(10-11-22-8-4-3-5-9-22)28-18-14-23(15-19-28)32-26-20-24(31-2)12-13-25(26)27(30)29-16-6-7-17-29/h3-5,8-9,12-13,20-21,23H,6-7,10-11,14-19H2,1-2H3
• InChIKey: OIBDANNNBMZSHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-(4-phenylbutan-2-yl)piperidine
• IUPAC Traditional name: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-(4-phenylbutan-2-yl)piperidine
• Synonyms: 4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]-1-(1-methyl-3-phenylpropyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.96814966
• LogD (pH = 7.4): 2.449062
• Log P: 4.2627773
• Molar Refractivity: 129.2357 cm^3
• Polarizability: 49.88804 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.16
• LOG S: -4.88
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 7