1-(2-cyclopropylacetyl)-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 481060
• Molecular Formular: C23H25FN2O2
• Molecular Mass: 380.4552032
• Monoisotopic Mass: 380.19000627
• SMILES: N1(C(=O)CC2CC2)CC(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CC1CC1)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C23H25FN2O2/c24-20-10-8-17(9-11-20)18-3-1-5-21(14-18)25-23(28)19-4-2-12-26(15-19)22(27)13-16-6-7-16/h1,3,5,8-11,14,16,19H,2,4,6-7,12-13,15H2,(H,25,28)
• InChIKey: PGVPYPSROVZGFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.835087
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8387086
• LogD (pH = 7.4): 3.8387086
• Log P: 3.8387089
• Molar Refractivity: 108.0914 cm^3
• Polarizability: 42.1224 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.05
• LOG S: -5.83
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5