N-[(3S)-piperidin-3-yl]-1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 713384
• Molecular Formular: C16H18F3N5O
• Molecular Mass: 353.3422296
• Monoisotopic Mass: 353.14634488
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)N[C@@H]1CNCCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C(F)(F)F)N[C@H]1CCCNC1
• InChI: InChI=1S/C16H18F3N5O/c17-16(18,19)13-6-2-1-4-11(13)9-24-10-14(22-23-24)15(25)21-12-5-3-7-20-8-12/h1-2,4,6,10,12,20H,3,5,7-9H2,(H,21,25)/t12-/m0/s1
• InChIKey: TTYSSOUOTCHPJM-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-piperidin-3-yl]-1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(3S)-piperidin-3-yl]-1-{[2-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• Synonyms: N-[(3S)-3-piperidinyl]-1-[2-(trifluoromethyl)benzyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.820245
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.99176794
• LogD (pH = 7.4): 0.088593796
• Log P: 2.1838794
• Molar Refractivity: 97.4434 cm^3
• Polarizability: 31.636776 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.85
• LOG S: -2.5
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5