1-(furan-2-ylmethyl)-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}piperidine-3-carboxamide

• ChemBase ID: 626559
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: n1c(n[nH]c1CNC(=O)C1CN(Cc2occc2)CCC1)c1ccncc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C19H22N6O2/c26-19(15-3-1-9-25(12-15)13-16-4-2-10-27-16)21-11-17-22-18(24-23-17)14-5-7-20-8-6-14/h2,4-8,10,15H,1,3,9,11-13H2,(H,21,26)(H,22,23,24)
• InChIKey: BWZNZDQEJDOKBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.698575
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6532023
• LogD (pH = 7.4): -0.023938071
• Log P: 0.23312998
• Molar Refractivity: 111.9937 cm^3
• Polarizability: 38.835094 Å^3
• Polar Surface Area: 99.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.61
• LOG S: -2.39
• Polar Surface Area: 99.94 Å^2
• Rotatable Bonds: 6