1-{[5-(methoxymethyl)furan-2-yl]methyl}-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 472544
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: C(=O)(Nc1cc(c2[nH]ncc2)ccc1)C1CCN(Cc2oc(cc2)COC)CC1
• Canonical SMILES: COCc1ccc(o1)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1[nH]ncc1
• InChI: InChI=1S/C22H26N4O3/c1-28-15-20-6-5-19(29-20)14-26-11-8-16(9-12-26)22(27)24-18-4-2-3-17(13-18)21-7-10-23-25-21/h2-7,10,13,16H,8-9,11-12,14-15H2,1H3,(H,23,25)(H,24,27)
• InChIKey: AOTXLDOYHRPFLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(methoxymethyl)furan-2-yl]methyl}-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-{[5-(methoxymethyl)furan-2-yl]methyl}-N-[3-(2H-pyrazol-3-yl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-{[5-(methoxymethyl)-2-furyl]methyl}-N-[3-(1H-pyrazol-5-yl)phenyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.934208
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.39223063
• LogD (pH = 7.4): 1.3788155
• Log P: 2.14949
• Molar Refractivity: 113.7965 cm^3
• Polarizability: 43.785976 Å^3
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.31
• LOG S: -4.58
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 6