N-[4-(2-fluorophenoxy)phenyl]-1-(pent-4-enoyl)piperidine-4-carboxamide

• ChemBase ID: 350085
• Molecular Formular: C23H25FN2O3
• Molecular Mass: 396.4546032
• Monoisotopic Mass: 396.18492089
• SMILES: N1(C(=O)CCC=C)CCC(C(=O)Nc2ccc(Oc3c(F)cccc3)cc2)CC1
• Canonical SMILES: C=CCCC(=O)N1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C23H25FN2O3/c1-2-3-8-22(27)26-15-13-17(14-16-26)23(28)25-18-9-11-19(12-10-18)29-21-7-5-4-6-20(21)24/h2,4-7,9-12,17H,1,3,8,13-16H2,(H,25,28)
• InChIKey: CABAAOHXQGMBFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-fluorophenoxy)phenyl]-1-(pent-4-enoyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[4-(2-fluorophenoxy)phenyl]-1-(pent-4-enoyl)piperidine-4-carboxamide
• Synonyms: N-[4-(2-fluorophenoxy)phenyl]-1-(4-pentenoyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.423769
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8531504
• LogD (pH = 7.4): 3.8531506
• Log P: 3.8531506
• Molar Refractivity: 111.2487 cm^3
• Polarizability: 42.00617 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.96
• LOG S: -5.4
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7