6-oxo-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase ID: 642725
• Molecular Formular: C17H18F3N5O3
• Molecular Mass: 397.3517296
• Monoisotopic Mass: 397.13617412
• SMILES: N1(C(=O)CCC(C(=O)NCc2[nH]c(=O)[nH]n2)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H18F3N5O3/c18-17(19,20)12-3-1-2-10(6-12)8-25-9-11(4-5-14(25)26)15(27)21-7-13-22-16(28)24-23-13/h1-3,6,11H,4-5,7-9H2,(H,21,27)(H2,22,23,24,28)
• InChIKey: JIGYEBHXGXOAGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: 6-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• Synonyms: 6-oxo-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-1-[3-(trifluoromethyl)benzyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.413671
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6273233
• LogD (pH = 7.4): 0.590798
• Log P: 0.62781304
• Molar Refractivity: 91.7532 cm^3
• Polarizability: 34.12027 Å^3
• Polar Surface Area: 102.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.78
• LOG S: -2.74
• Polar Surface Area: 110.95 Å^2
• Rotatable Bonds: 6