1-{[5-(methoxymethyl)furan-2-yl]methyl}-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 752462
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: n1(nccc1)c1cc(NC(=O)C2CN(Cc3oc(cc3)COC)CCC2)ccc1
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)C(=O)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C22H26N4O3/c1-28-16-21-9-8-20(29-21)15-25-11-3-5-17(14-25)22(27)24-18-6-2-7-19(13-18)26-12-4-10-23-26/h2,4,6-10,12-13,17H,3,5,11,14-16H2,1H3,(H,24,27)
• InChIKey: NBKIHIPCUAFMSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(methoxymethyl)furan-2-yl]methyl}-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-{[5-(methoxymethyl)furan-2-yl]methyl}-N-[3-(pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-{[5-(methoxymethyl)-2-furyl]methyl}-N-[3-(1H-pyrazol-1-yl)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.75722
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.21347643
• LogD (pH = 7.4): 1.5573009
• Log P: 2.5198057
• Molar Refractivity: 113.3031 cm^3
• Polarizability: 43.115906 Å^3
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.19
• LOG S: -4.55
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 6