4-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide

• ChemBase ID: 419263
• Molecular Formular: C16H18F3N5O2
• Molecular Mass: 369.3416296
• Monoisotopic Mass: 369.1412595
• SMILES: n1n(cc(n1)CO)C1CCN(C(=O)Nc2c(C(F)(F)F)cccc2)CC1
• Canonical SMILES: OCc1nnn(c1)C1CCN(CC1)C(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H18F3N5O2/c17-16(18,19)13-3-1-2-4-14(13)20-15(26)23-7-5-12(6-8-23)24-9-11(10-25)21-22-24/h1-4,9,12,25H,5-8,10H2,(H,20,26)
• InChIKey: JAABTLPFGDCPDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 4-[4-(hydroxymethyl)-1,2,3-triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• Synonyms: 4-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.145952
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3735989
• LogD (pH = 7.4): 1.3735926
• Log P: 1.3736001
• Molar Refractivity: 100.4399 cm^3
• Polarizability: 32.230633 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.51
• LOG S: -2.77
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 4