1-[3-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]-N-phenylpiperidin-3-amine

• ChemBase ID: 328208
• Molecular Formular: C21H21FN4O
• Molecular Mass: 364.4160432
• Monoisotopic Mass: 364.16993953
• SMILES: c1(c(c2c(F)cccc2)n[nH]c1)C(=O)N1CC(Nc2ccccc2)CCC1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1F)N1CCCC(C1)Nc1ccccc1
• InChI: InChI=1S/C21H21FN4O/c22-19-11-5-4-10-17(19)20-18(13-23-25-20)21(27)26-12-6-9-16(14-26)24-15-7-2-1-3-8-15/h1-5,7-8,10-11,13,16,24H,6,9,12,14H2,(H,23,25)
• InChIKey: CGBGNJFIUZDVRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]-N-phenylpiperidin-3-amine
• IUPAC Traditional name: 1-[3-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]-N-phenylpiperidin-3-amine
• Synonyms: 1-{[3-(2-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}-N-phenyl-3-piperidinamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 4.0
• LOG S: -5.89
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 2

JChem

• Molar Refractivity: 105.0918 cm^3
• Polarizability: 39.79444 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.487344
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4420376
• LogD (pH = 7.4): 3.4870973
• Log P: 3.4912634