ethyl 4-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)piperazine-1-carboxylate

• ChemBase ID: 503542
• Molecular Formular: C20H29F2N3O3
• Molecular Mass: 397.4593664
• Monoisotopic Mass: 397.21769824
• SMILES: N1(C(=O)OCC)CCN(C2CN(Cc3c(OC(F)F)cccc3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1ccccc1OC(F)F
• InChI: InChI=1S/C20H29F2N3O3/c1-2-27-20(26)25-12-10-24(11-13-25)17-7-5-9-23(15-17)14-16-6-3-4-8-18(16)28-19(21)22/h3-4,6,8,17,19H,2,5,7,9-15H2,1H3
• InChIKey: QGSRJMHPCJCUMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• Synonyms: ethyl 4-{1-[2-(difluoromethoxy)benzyl]-3-piperidinyl}-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.64470947
• LogD (pH = 7.4): 2.4308424
• Log P: 3.2180517
• Molar Refractivity: 102.9966 cm^3
• Polarizability: 39.7444 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.09
• LOG S: -3.24
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 5