1-(furan-2-ylmethyl)-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase ID: 321878
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: n1(ncnc1)c1ccc(CNC(=O)C2CN(Cc3occc3)CCC2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C20H23N5O2/c26-20(17-3-1-9-24(12-17)13-19-4-2-10-27-19)22-11-16-5-7-18(8-6-16)25-15-21-14-23-25/h2,4-8,10,14-15,17H,1,3,9,11-13H2,(H,22,26)
• InChIKey: UAQOMLBERPLHNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-N-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}piperidine-3-carboxamide
• Synonyms: 1-(2-furylmethyl)-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.968333
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2254137
• LogD (pH = 7.4): 0.5008407
• Log P: 1.7444128
• Molar Refractivity: 104.0868 cm^3
• Polarizability: 39.711624 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: 1.14
• LOG S: -2.84
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6