N-(2,2-difluoroethyl)-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase ID: 823012
• Molecular Formular: C22H33F2N3O
• Molecular Mass: 393.5137264
• Monoisotopic Mass: 393.25916913
• SMILES: N1(C2CCN(CC2)CCCc2ccccc2)CCC(C(=O)NCC(F)F)CC1
• Canonical SMILES: FC(CNC(=O)C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1)F
• InChI: InChI=1S/C22H33F2N3O/c23-21(24)17-25-22(28)19-8-15-27(16-9-19)20-10-13-26(14-11-20)12-4-7-18-5-2-1-3-6-18/h1-3,5-6,19-21H,4,7-17H2,(H,25,28)
• InChIKey: UPETYNSBIMQPES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-difluoroethyl)-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC Traditional name: N-(2,2-difluoroethyl)-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide
• Synonyms: N-(2,2-difluoroethyl)-1'-(3-phenylpropyl)-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.0174675
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8597867
• LogD (pH = 7.4): -0.3418997
• Log P: 2.6308584
• Molar Refractivity: 109.069 cm^3
• Polarizability: 41.905834 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.18
• LOG S: -4.79
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 7