4-(hydroxymethyl)-N-(3-methoxyphenyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-1-carboxamide

• ChemBase ID: 411753
• Molecular Formular: C22H25F3N2O3
• Molecular Mass: 422.4407096
• Monoisotopic Mass: 422.18172733
• SMILES: C(=O)(N1CCC(Cc2c(C(F)(F)F)cccc2)(CC1)CO)Nc1cc(OC)ccc1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)Nc1cccc(c1)OC)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H25F3N2O3/c1-30-18-7-4-6-17(13-18)26-20(29)27-11-9-21(15-28,10-12-27)14-16-5-2-3-8-19(16)22(23,24)25/h2-8,13,28H,9-12,14-15H2,1H3,(H,26,29)
• InChIKey: ZKCDKHXILCLIPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-N-(3-methoxyphenyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-1-carboxamide
• IUPAC Traditional name: 4-(hydroxymethyl)-N-(3-methoxyphenyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-1-carboxamide
• Synonyms: 4-(hydroxymethyl)-N-(3-methoxyphenyl)-4-[2-(trifluoromethyl)benzyl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.002779
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7799737
• LogD (pH = 7.4): 3.7799728
• Log P: 3.7799737
• Molar Refractivity: 109.4644 cm^3
• Polarizability: 40.37562 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.31
• LOG S: -4.9
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4