4-{2-[5-(hydroxymethyl)furan-2-yl]-1H-imidazol-1-yl}-N-phenylpiperidine-1-carboxamide

• ChemBase ID: 603160
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(n(C2CCN(C(=O)Nc3ccccc3)CC2)ccn1)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1nccn1C1CCN(CC1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C20H22N4O3/c25-14-17-6-7-18(27-17)19-21-10-13-24(19)16-8-11-23(12-9-16)20(26)22-15-4-2-1-3-5-15/h1-7,10,13,16,25H,8-9,11-12,14H2,(H,22,26)
• InChIKey: YSCSBEAUDNTHKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[5-(hydroxymethyl)furan-2-yl]-1H-imidazol-1-yl}-N-phenylpiperidine-1-carboxamide
• IUPAC Traditional name: 4-{2-[5-(hydroxymethyl)furan-2-yl]imidazol-1-yl}-N-phenylpiperidine-1-carboxamide
• Synonyms: 4-{2-[5-(hydroxymethyl)-2-furyl]-1H-imidazol-1-yl}-N-phenylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.241364
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3942426
• LogD (pH = 7.4): 1.4763422
• Log P: 1.4775195
• Molar Refractivity: 112.9495 cm^3
• Polarizability: 38.995724 Å^3
• Polar Surface Area: 83.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.29
• LOG S: -3.43
• Polar Surface Area: 83.53 Å^2
• Rotatable Bonds: 4