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

• ChemBase ID: 315133
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: n1n(cc(n1)c1ccc(cc1)C)C1CCN(C(=O)NCc2occc2)CC1
• Canonical SMILES: Cc1ccc(cc1)c1nnn(c1)C1CCN(CC1)C(=O)NCc1ccco1
• InChI: InChI=1S/C20H23N5O2/c1-15-4-6-16(7-5-15)19-14-25(23-22-19)17-8-10-24(11-9-17)20(26)21-13-18-3-2-12-27-18/h2-7,12,14,17H,8-11,13H2,1H3,(H,21,26)
• InChIKey: GFXBZJDNHPCGJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.444731
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.495277
• LogD (pH = 7.4): 2.495278
• Log P: 2.495278
• Molar Refractivity: 113.423 cm^3
• Polarizability: 39.93571 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.39
• LOG S: -3.9
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 4