N-[4-(3-fluorophenyl)phenyl]-1-(5-methylthiophene-2-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 494520
• Molecular Formular: C24H23FN2O2S
• Molecular Mass: 422.5150232
• Monoisotopic Mass: 422.14642721
• SMILES: c1(C(=O)N2CC(C(=O)Nc3ccc(c4cc(F)ccc4)cc3)CCC2)sc(cc1)C
• Canonical SMILES: Fc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C24H23FN2O2S/c1-16-7-12-22(30-16)24(29)27-13-3-5-19(15-27)23(28)26-21-10-8-17(9-11-21)18-4-2-6-20(25)14-18/h2,4,6-12,14,19H,3,5,13,15H2,1H3,(H,26,28)
• InChIKey: PMIBUMICJPZQPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3-fluorophenyl)phenyl]-1-(5-methylthiophene-2-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[4-(3-fluorophenyl)phenyl]-1-(5-methylthiophene-2-carbonyl)piperidine-3-carboxamide
• Synonyms: N-(3'-fluoro-4-biphenylyl)-1-[(5-methyl-2-thienyl)carbonyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.918208
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.283228
• LogD (pH = 7.4): 5.2832274
• Log P: 5.283228
• Molar Refractivity: 118.7338 cm^3
• Polarizability: 45.29222 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.99
• LOG S: -7.26
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4