4-benzyl-4-(hydroxymethyl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

• ChemBase ID: 339369
• Molecular Formular: C21H23F3N2O2
• Molecular Mass: 392.4147296
• Monoisotopic Mass: 392.17116265
• SMILES: C(=O)(N1CCC(Cc2ccccc2)(CC1)CO)Nc1cc(C(F)(F)F)ccc1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)Nc1cccc(c1)C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C21H23F3N2O2/c22-21(23,24)17-7-4-8-18(13-17)25-19(28)26-11-9-20(15-27,10-12-26)14-16-5-2-1-3-6-16/h1-8,13,27H,9-12,14-15H2,(H,25,28)
• InChIKey: JZCPGKYNSPHCTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-4-(hydroxymethyl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 4-benzyl-4-(hydroxymethyl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• Synonyms: 4-benzyl-4-(hydroxymethyl)-N-[3-(trifluoromethyl)phenyl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.165723
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.9376452
• LogD (pH = 7.4): 3.9376445
• Log P: 3.9376452
• Molar Refractivity: 103.0012 cm^3
• Polarizability: 37.82203 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.73
• LOG S: -5.45
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4