1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]piperidine-3-carboxamide

• ChemBase ID: 534729
• Molecular Formular: C18H22ClN5O3
• Molecular Mass: 391.85198
• Monoisotopic Mass: 391.14111727
• SMILES: [nH]1c(=O)[nH]nc1CCNC(=O)C1CN(C(=O)CC1)CCc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccc(cc1)Cl)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H22ClN5O3/c19-14-4-1-12(2-5-14)8-10-24-11-13(3-6-16(24)25)17(26)20-9-7-15-21-18(27)23-22-15/h1-2,4-5,13H,3,6-11H2,(H,20,26)(H2,21,22,23,27)
• InChIKey: XNFVALICRZDXHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.554799
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.8793292
• LogD (pH = 7.4): 0.85257286
• Log P: 0.8796832
• Molar Refractivity: 100.0387 cm^3
• Polarizability: 38.423664 Å^3
• Polar Surface Area: 102.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.1
• LOG S: -3.28
• Polar Surface Area: 110.95 Å^2
• Rotatable Bonds: 7