1-{[4-(difluoromethoxy)phenyl]methyl}-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine

• ChemBase ID: 515094
• Molecular Formular: C21H27F2N3O
• Molecular Mass: 375.4553864
• Monoisotopic Mass: 375.21221894
• SMILES: N1(CC(N(Cc2ccncc2)CC)CCC1)Cc1ccc(OC(F)F)cc1
• Canonical SMILES: CCN(C1CCCN(C1)Cc1ccc(cc1)OC(F)F)Cc1ccncc1
• InChI: InChI=1S/C21H27F2N3O/c1-2-26(15-18-9-11-24-12-10-18)19-4-3-13-25(16-19)14-17-5-7-20(8-6-17)27-21(22)23/h5-12,19,21H,2-4,13-16H2,1H3
• InChIKey: FOOFNFMNWSUOMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(difluoromethoxy)phenyl]methyl}-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine
• IUPAC Traditional name: 1-{[4-(difluoromethoxy)phenyl]methyl}-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine
• Synonyms: 1-[4-(difluoromethoxy)benzyl]-N-ethyl-N-(4-pyridinylmethyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5240863
• LogD (pH = 7.4): 2.1394324
• Log P: 4.031547
• Molar Refractivity: 103.5074 cm^3
• Polarizability: 39.812607 Å^3
• Polar Surface Area: 28.6 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: 4.13
• LOG S: -2.26
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 6