5-[1-(piperidin-1-yl)ethyl]-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)furan-2-carboxamide

• ChemBase ID: 764572
• Molecular Formular: C14H20N6O2
• Molecular Mass: 304.3476
• Monoisotopic Mass: 304.16477391
• SMILES: n1nc([nH]n1)CNC(=O)c1oc(cc1)C(N1CCCCC1)C
• Canonical SMILES: O=C(c1ccc(o1)C(N1CCCCC1)C)NCc1nnn[nH]1
• InChI: InChI=1S/C14H20N6O2/c1-10(20-7-3-2-4-8-20)11-5-6-12(22-11)14(21)15-9-13-16-18-19-17-13/h5-6,10H,2-4,7-9H2,1H3,(H,15,21)(H,16,17,18,19)
• InChIKey: SLWRFLKZHQXLCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(piperidin-1-yl)ethyl]-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)furan-2-carboxamide
• IUPAC Traditional name: 5-[1-(piperidin-1-yl)ethyl]-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)furan-2-carboxamide
• Synonyms: 5-(1-piperidin-1-ylethyl)-N-(1H-tetrazol-5-ylmethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.112699
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7333934
• LogD (pH = 7.4): -1.612925
• Log P: -1.718016
• Molar Refractivity: 83.6052 cm^3
• Polarizability: 30.293543 Å^3
• Polar Surface Area: 99.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.02
• LOG S: -2.75
• Polar Surface Area: 99.94 Å^2
• Rotatable Bonds: 5