N-[3-(3-fluorophenyl)phenyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide

• ChemBase ID: 566366
• Molecular Formular: C23H26FN3O2
• Molecular Mass: 395.4698432
• Monoisotopic Mass: 395.20090531
• SMILES: C(=O)(N1CCC(C(=O)Nc2cc(c3cc(F)ccc3)ccc2)CC1)N1CCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)N1CCCC1)Nc1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C23H26FN3O2/c24-20-7-3-5-18(15-20)19-6-4-8-21(16-19)25-22(28)17-9-13-27(14-10-17)23(29)26-11-1-2-12-26/h3-8,15-17H,1-2,9-14H2,(H,25,28)
• InChIKey: IFVJWYIRNLQIBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-fluorophenyl)phenyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[3-(3-fluorophenyl)phenyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
• Synonyms: N-(3'-fluorobiphenyl-3-yl)-1-(pyrrolidin-1-ylcarbonyl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.884946
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2340074
• LogD (pH = 7.4): 3.2340076
• Log P: 3.2340076
• Molar Refractivity: 112.2822 cm^3
• Polarizability: 43.260258 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.76
• LOG S: -5.29
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3