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

• ChemBase ID: 738559
• Molecular Formular: C21H22F4N2O2
• Molecular Mass: 410.4051928
• Monoisotopic Mass: 410.16174083
• SMILES: C(=O)(N1CCC(Cc2c(C(F)(F)F)cccc2)(CC1)CO)Nc1cc(F)ccc1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)Nc1cccc(c1)F)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H22F4N2O2/c22-16-5-3-6-17(12-16)26-19(29)27-10-8-20(14-28,9-11-27)13-15-4-1-2-7-18(15)21(23,24)25/h1-7,12,28H,8-11,13-14H2,(H,26,29)
• InChIKey: MQFXMILGDLSUAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.8732605
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.080347
• LogD (pH = 7.4): 4.0803456
• Log P: 4.080347
• Molar Refractivity: 103.2176 cm^3
• Polarizability: 37.600365 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: 3.65
• LOG S: -5.35
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4