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

• ChemBase ID: 329347
• Molecular Formular: C24H28F2N2O3
• Molecular Mass: 430.4875264
• Monoisotopic Mass: 430.20679921
• SMILES: C(=O)(N1CCCC1)c1ccc(OC2CCN(Cc3c(OC(F)F)cccc3)CC2)cc1
• Canonical SMILES: FC(Oc1ccccc1CN1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCC1)F
• InChI: InChI=1S/C24H28F2N2O3/c25-24(26)31-22-6-2-1-5-19(22)17-27-15-11-21(12-16-27)30-20-9-7-18(8-10-20)23(29)28-13-3-4-14-28/h1-2,5-10,21,24H,3-4,11-17H2
• InChIKey: NNXZMXQFNUDZSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.192826
• LogD (pH = 7.4): 3.7629092
• Log P: 4.0397305
• Molar Refractivity: 115.4698 cm^3
• Polarizability: 43.852757 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: 3.67
• LOG S: -4.87
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 7