1-ethyl-6-oxo-N-[3-(1H-1,2,3-triazol-1-yl)propyl]piperidine-3-carboxamide

• ChemBase ID: 419780
• Molecular Formular: C13H21N5O2
• Molecular Mass: 279.33814
• Monoisotopic Mass: 279.16952494
• SMILES: n1nccn1CCCNC(=O)C1CN(C(=O)CC1)CC
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)NCCCn1nncc1
• InChI: InChI=1S/C13H21N5O2/c1-2-17-10-11(4-5-12(17)19)13(20)14-6-3-8-18-9-7-15-16-18/h7,9,11H,2-6,8,10H2,1H3,(H,14,20)
• InChIKey: MUBNWHOCWPYRTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.392288
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8505142
• LogD (pH = 7.4): -0.8505065
• Log P: -0.85050637
• Molar Refractivity: 85.5238 cm^3
• Polarizability: 28.26542 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.99
• LOG S: -1.7
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6