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

• ChemBase ID: 443217
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: N1(CC(C(=O)NCc2nc(n[nH]2)c2ccccc2)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C18H21N5O2/c24-16-9-6-13(11-23(16)14-7-8-14)18(25)19-10-15-20-17(22-21-15)12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H,19,25)(H,20,21,22)
• InChIKey: RTLPGZFFNKSIEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.051222
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2925353
• LogD (pH = 7.4): 1.2089332
• Log P: 1.2937282
• Molar Refractivity: 103.9838 cm^3
• Polarizability: 35.910934 Å^3
• Polar Surface Area: 90.98 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: 0.56
• LOG S: -2.15
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 5