N-(4-fluorophenyl)-1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidin-3-amine

• ChemBase ID: 580980
• Molecular Formular: C21H20F2N4O
• Molecular Mass: 382.4065064
• Monoisotopic Mass: 382.16051772
• SMILES: c1(C(=O)N2CC(Nc3ccc(F)cc3)CCC2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)C(=O)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C21H20F2N4O/c22-15-6-8-17(9-7-15)25-18-5-2-10-27(13-18)21(28)19-12-24-26-20(19)14-3-1-4-16(23)11-14/h1,3-4,6-9,11-12,18,25H,2,5,10,13H2,(H,24,26)
• InChIKey: RKPZIQAGRAVJLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluorophenyl)-1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidin-3-amine
• IUPAC Traditional name: N-(4-fluorophenyl)-1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidin-3-amine
• Synonyms: N-(4-fluorophenyl)-1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.548547
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5751133
• LogD (pH = 7.4): 3.6328664
• Log P: 3.6339653
• Molar Refractivity: 105.3082 cm^3
• Polarizability: 39.459267 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.44
• LOG S: -6.5
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4