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

• ChemBase ID: 329477
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: n1nc(cn1C1CCN(C(=O)NCc2occc2)CC1)c1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)c1ccccn1)NCc1ccco1
• InChI: InChI=1S/C18H20N6O2/c25-18(20-12-15-4-3-11-26-15)23-9-6-14(7-10-23)24-13-17(21-22-24)16-5-1-2-8-19-16/h1-5,8,11,13-14H,6-7,9-10,12H2,(H,20,25)
• InChIKey: LIHKRFBULYZABP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.360582
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1500274
• LogD (pH = 7.4): 1.1500342
• Log P: 1.1500344
• Molar Refractivity: 105.8529 cm^3
• Polarizability: 37.293148 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.78
• LOG S: -2.43
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 4