N-[4-(furan-2-ylmethoxy)phenyl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

• ChemBase ID: 586339
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: n1c([nH]nc1C)C1CN(C(=O)Nc2ccc(OCc3occc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]nc(n1)C)Nc1ccc(cc1)OCc1ccco1
• InChI: InChI=1S/C20H23N5O3/c1-14-21-19(24-23-14)15-4-2-10-25(12-15)20(26)22-16-6-8-17(9-7-16)28-13-18-5-3-11-27-18/h3,5-9,11,15H,2,4,10,12-13H2,1H3,(H,22,26)(H,21,23,24)
• InChIKey: XNZGMQDKDBWQMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(furan-2-ylmethoxy)phenyl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-[4-(furan-2-ylmethoxy)phenyl]-3-(5-methyl-2H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• Synonyms: N-[4-(2-furylmethoxy)phenyl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.07586
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8374887
• LogD (pH = 7.4): 2.8288956
• Log P: 2.837705
• Molar Refractivity: 106.4266 cm^3
• Polarizability: 39.26938 Å^3
• Polar Surface Area: 96.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.41
• LOG S: -3.19
• Polar Surface Area: 96.28 Å^2
• Rotatable Bonds: 5