N-[3-(3-fluorophenyl)phenyl]-1-[3-(1H-pyrazol-1-yl)propyl]piperidine-4-carboxamide

• ChemBase ID: 333098
• Molecular Formular: C24H27FN4O
• Molecular Mass: 406.4957832
• Monoisotopic Mass: 406.21688972
• SMILES: C(=O)(Nc1cc(c2cc(F)ccc2)ccc1)C1CCN(CC1)CCCn1nccc1
• Canonical SMILES: O=C(C1CCN(CC1)CCCn1cccn1)Nc1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C24H27FN4O/c25-22-7-1-5-20(17-22)21-6-2-8-23(18-21)27-24(30)19-9-15-28(16-10-19)12-4-14-29-13-3-11-26-29/h1-3,5-8,11,13,17-19H,4,9-10,12,14-16H2,(H,27,30)
• InChIKey: HVPNDJJXKKWLPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-fluorophenyl)phenyl]-1-[3-(1H-pyrazol-1-yl)propyl]piperidine-4-carboxamide
• IUPAC Traditional name: N-[3-(3-fluorophenyl)phenyl]-1-[3-(pyrazol-1-yl)propyl]piperidine-4-carboxamide
• Synonyms: N-(3'-fluoro-3-biphenylyl)-1-[3-(1H-pyrazol-1-yl)propyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.884978
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.46093643
• LogD (pH = 7.4): 1.9064445
• Log P: 3.77705
• Molar Refractivity: 129.8577 cm^3
• Polarizability: 45.81828 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.63
• LOG S: -5.79
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7