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

• ChemBase ID: 707341
• Molecular Formular: C16H25N5O3
• Molecular Mass: 335.4014
• Monoisotopic Mass: 335.19573969
• SMILES: [nH]1c(=O)[nH]nc1CNC(=O)C1CN(C(=O)CC1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C16H25N5O3/c22-14-7-6-12(10-21(14)9-11-4-2-1-3-5-11)15(23)17-8-13-18-16(24)20-19-13/h11-12H,1-10H2,(H,17,23)(H2,18,19,20,24)
• InChIKey: UYPWHQCLWNZIRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.413792
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.13928503
• LogD (pH = 7.4): 0.10276955
• Log P: 0.13977472
• Molar Refractivity: 86.9119 cm^3
• Polarizability: 33.59232 Å^3
• Polar Surface Area: 102.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.47
• LOG S: -2.55
• Polar Surface Area: 110.95 Å^2
• Rotatable Bonds: 5