N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 661331
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: c1(ncnn1CC)C(NC(=O)C1CCN(Cc2occc2)CC1)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)C1CCN(CC1)Cc1ccco1)C
• InChI: InChI=1S/C17H25N5O2/c1-3-22-16(18-12-19-22)13(2)20-17(23)14-6-8-21(9-7-14)11-15-5-4-10-24-15/h4-5,10,12-14H,3,6-9,11H2,1-2H3,(H,20,23)
• InChIKey: JSUCROAALALSMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide
• Synonyms: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-1-(2-furylmethyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.658107
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8021333
• LogD (pH = 7.4): -0.03124074
• Log P: 0.9292855
• Molar Refractivity: 103.352 cm^3
• Polarizability: 34.913853 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.33
• LOG S: -3.21
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6