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

• ChemBase ID: 753359
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: n1c(n[nH]c1CNC(=O)C1CCN(Cc2occc2)CC1)c1ccccc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C20H23N5O2/c26-20(16-8-10-25(11-9-16)14-17-7-4-12-27-17)21-13-18-22-19(24-23-18)15-5-2-1-3-6-15/h1-7,12,16H,8-11,13-14H2,(H,21,26)(H,22,23,24)
• InChIKey: LYATVSULVIZOMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8610806
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.37344998
• LogD (pH = 7.4): 1.3350497
• Log P: 1.631256
• Molar Refractivity: 114.3046 cm^3
• Polarizability: 39.72002 Å^3
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.77
• LOG S: -3.38
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 6