1-[3-(4-fluorophenyl)phenyl]-N-[2-(1H-pyrazol-1-yl)ethyl]piperidin-4-amine

• ChemBase ID: 317442
• Molecular Formular: C22H25FN4
• Molecular Mass: 364.4591032
• Monoisotopic Mass: 364.20632504
• SMILES: N1(c2cc(c3ccc(cc3)F)ccc2)CCC(CC1)NCCn1nccc1
• Canonical SMILES: Fc1ccc(cc1)c1cccc(c1)N1CCC(CC1)NCCn1cccn1
• InChI: InChI=1S/C22H25FN4/c23-20-7-5-18(6-8-20)19-3-1-4-22(17-19)26-14-9-21(10-15-26)24-12-16-27-13-2-11-25-27/h1-8,11,13,17,21,24H,9-10,12,14-16H2
• InChIKey: IYQWLHYPTBSIKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-fluorophenyl)phenyl]-N-[2-(1H-pyrazol-1-yl)ethyl]piperidin-4-amine
• IUPAC Traditional name: 1-[3-(4-fluorophenyl)phenyl]-N-[2-(pyrazol-1-yl)ethyl]piperidin-4-amine
• Synonyms: 1-(4'-fluoro-3-biphenylyl)-N-[2-(1H-pyrazol-1-yl)ethyl]-4-piperidinamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 4.17
• LOG S: -4.41
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 6
• H Acceptors: 2

JChem

• LogD (pH = 5.5): 0.51457083
• LogD (pH = 7.4): 1.3726298
• Log P: 3.7445562
• Molar Refractivity: 118.988 cm^3
• Polarizability: 42.091087 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1