N-[4-(2-fluorophenoxy)phenyl]-1-(oxolane-2-carbonyl)piperidine-4-carboxamide

• ChemBase ID: 593788
• Molecular Formular: C23H25FN2O4
• Molecular Mass: 412.4540032
• Monoisotopic Mass: 412.17983551
• SMILES: C(=O)(N1CCC(C(=O)Nc2ccc(Oc3c(F)cccc3)cc2)CC1)C1OCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCO1)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C23H25FN2O4/c24-19-4-1-2-5-20(19)30-18-9-7-17(8-10-18)25-22(27)16-11-13-26(14-12-16)23(28)21-6-3-15-29-21/h1-2,4-5,7-10,16,21H,3,6,11-15H2,(H,25,27)
• InChIKey: HVQVUNOZAQNOSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-fluorophenoxy)phenyl]-1-(oxolane-2-carbonyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[4-(2-fluorophenoxy)phenyl]-1-(oxolane-2-carbonyl)piperidine-4-carboxamide
• Synonyms: N-[4-(2-fluorophenoxy)phenyl]-1-(tetrahydro-2-furanylcarbonyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.423767
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0110977
• LogD (pH = 7.4): 3.0110977
• Log P: 3.0110977
• Molar Refractivity: 111.1154 cm^3
• Polarizability: 42.24507 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.77
• LOG S: -5.35
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5