N-[3-(furan-2-yl)phenyl]-1-(1H-imidazol-2-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 329254
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: C(=O)(Nc1cc(c2occc2)ccc1)C1CCN(Cc2ncc[nH]2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ncc[nH]1)Nc1cccc(c1)c1ccco1
• InChI: InChI=1S/C20H22N4O2/c25-20(15-6-10-24(11-7-15)14-19-21-8-9-22-19)23-17-4-1-3-16(13-17)18-5-2-12-26-18/h1-5,8-9,12-13,15H,6-7,10-11,14H2,(H,21,22)(H,23,25)
• InChIKey: CCUHWVGDTQSSPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(furan-2-yl)phenyl]-1-(1H-imidazol-2-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[3-(furan-2-yl)phenyl]-1-(1H-imidazol-2-ylmethyl)piperidine-4-carboxamide
• Synonyms: N-[3-(2-furyl)phenyl]-1-(1H-imidazol-2-ylmethyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.589415
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6667553
• LogD (pH = 7.4): 1.9240282
• Log P: 2.0842235
• Molar Refractivity: 101.0688 cm^3
• Polarizability: 39.44013 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.11
• LOG S: -3.93
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 5