N4-(furan-2-ylmethyl)-N1-(5-methyl-4H-1,2,4-triazol-3-yl)piperidine-1,4-dicarboxamide

• ChemBase ID: 819136
• Molecular Formular: C15H20N6O3
• Molecular Mass: 332.3577
• Monoisotopic Mass: 332.15968853
• SMILES: c1([nH]c(nn1)C)NC(=O)N1CCC(C(=O)NCc2occc2)CC1
• Canonical SMILES: Cc1nnc([nH]1)NC(=O)N1CCC(CC1)C(=O)NCc1ccco1
• InChI: InChI=1S/C15H20N6O3/c1-10-17-14(20-19-10)18-15(23)21-6-4-11(5-7-21)13(22)16-9-12-3-2-8-24-12/h2-3,8,11H,4-7,9H2,1H3,(H,16,22)(H2,17,18,19,20,23)
• InChIKey: SCJJZOIWXUUHRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-(furan-2-ylmethyl)-N1-(5-methyl-4H-1,2,4-triazol-3-yl)piperidine-1,4-dicarboxamide
• IUPAC Traditional name: N4-(furan-2-ylmethyl)-N1-(5-methyl-4H-1,2,4-triazol-3-yl)piperidine-1,4-dicarboxamide
• Synonyms: N~4~-(2-furylmethyl)-N~1~-(5-methyl-4H-1,2,4-triazol-3-yl)piperidine-1,4-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.787874
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.6728963
• LogD (pH = 7.4): -0.6878749
• Log P: -0.6722803
• Molar Refractivity: 88.5804 cm^3
• Polarizability: 32.162403 Å^3
• Polar Surface Area: 116.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.81
• LOG S: -2.24
• Polar Surface Area: 116.15 Å^2
• Rotatable Bonds: 4