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

• ChemBase ID: 556982
• Molecular Formular: C14H23N5O3
• Molecular Mass: 309.36412
• Monoisotopic Mass: 309.18008962
• SMILES: n1nccn1CCCNC(=O)C1CN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCCCn1nncc1
• InChI: InChI=1S/C14H23N5O3/c1-22-11-13(20)18-7-2-4-12(10-18)14(21)15-5-3-8-19-9-6-16-17-19/h6,9,12H,2-5,7-8,10-11H2,1H3,(H,15,21)
• InChIKey: AEHPHHZVQYZMFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.356726
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2026491
• LogD (pH = 7.4): -1.2026415
• Log P: -1.2026414
• Molar Refractivity: 91.8743 cm^3
• Polarizability: 30.829298 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.24
• LOG S: -1.71
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7