4-(hydroxymethyl)-4-(2-phenoxyethyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide

• ChemBase ID: 485365
• Molecular Formular: C22H25F3N2O3
• Molecular Mass: 422.4407096
• Monoisotopic Mass: 422.18172733
• SMILES: C(=O)(N1CCC(CC1)(CO)CCOc1ccccc1)Nc1ccc(C(F)(F)F)cc1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)C(=O)Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C22H25F3N2O3/c23-22(24,25)17-6-8-18(9-7-17)26-20(29)27-13-10-21(16-28,11-14-27)12-15-30-19-4-2-1-3-5-19/h1-9,28H,10-16H2,(H,26,29)
• InChIKey: TYUJYBGOPXSNPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-4-(2-phenoxyethyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 4-(hydroxymethyl)-4-(2-phenoxyethyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• Synonyms: 4-(hydroxymethyl)-4-(2-phenoxyethyl)-N-[4-(trifluoromethyl)phenyl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.371255
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7013142
• LogD (pH = 7.4): 3.7013137
• Log P: 3.7013142
• Molar Refractivity: 109.0948 cm^3
• Polarizability: 40.44826 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.68
• LOG S: -6.07
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6