N-[4-(5-methylfuran-2-amido)phenyl]piperidine-3-carboxamide

• ChemBase ID: 845148
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c1(C(=O)Nc2ccc(NC(=O)C3CNCCC3)cc2)oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)C(=O)Nc1ccc(cc1)NC(=O)C1CCCNC1
• InChI: InChI=1S/C18H21N3O3/c1-12-4-9-16(24-12)18(23)21-15-7-5-14(6-8-15)20-17(22)13-3-2-10-19-11-13/h4-9,13,19H,2-3,10-11H2,1H3,(H,20,22)(H,21,23)
• InChIKey: CFVKRGHOMIZBND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(5-methylfuran-2-amido)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[4-(5-methylfuran-2-amido)phenyl]piperidine-3-carboxamide
• Synonyms: N-{4-[(5-methyl-2-furoyl)amino]phenyl}piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.987293
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.3638322
• LogD (pH = 7.4): -0.34521914
• Log P: 1.8221343
• Molar Refractivity: 94.2727 cm^3
• Polarizability: 34.627422 Å^3
• Polar Surface Area: 83.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.71
• LOG S: -3.05
• Polar Surface Area: 83.37 Å^2
• Rotatable Bonds: 4