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

• ChemBase ID: 689932
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c1(C(=O)Nc2ccc(NC(=O)C3CCNCC3)cc2)cc(oc1)C
• Canonical SMILES: Cc1occ(c1)C(=O)Nc1ccc(cc1)NC(=O)C1CCNCC1
• InChI: InChI=1S/C18H21N3O3/c1-12-10-14(11-24-12)18(23)21-16-4-2-15(3-5-16)20-17(22)13-6-8-19-9-7-13/h2-5,10-11,13,19H,6-9H2,1H3,(H,20,22)(H,21,23)
• InChIKey: CBHZHYRHDRIUQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.390327
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.4797417
• LogD (pH = 7.4): -0.8952396
• Log P: 1.7462257
• Molar Refractivity: 94.5492 cm^3
• Polarizability: 34.624825 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: 0.96
• LOG S: -2.4
• Polar Surface Area: 83.37 Å^2
• Rotatable Bonds: 4