1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-3-(2-methoxybenzoyl)piperidine

• ChemBase ID: 341962
• Molecular Formular: C23H22FN3O3
• Molecular Mass: 407.4374832
• Monoisotopic Mass: 407.1645198
• SMILES: c1(C(=O)N2CC(C(=O)c3c(OC)cccc3)CCC2)cc(n[nH]1)c1c(F)cccc1
• Canonical SMILES: COc1ccccc1C(=O)C1CCCN(C1)C(=O)c1[nH]nc(c1)c1ccccc1F
• InChI: InChI=1S/C23H22FN3O3/c1-30-21-11-5-3-9-17(21)22(28)15-7-6-12-27(14-15)23(29)20-13-19(25-26-20)16-8-2-4-10-18(16)24/h2-5,8-11,13,15H,6-7,12,14H2,1H3,(H,25,26)
• InChIKey: BOEWBOUQRYKJBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-3-(2-methoxybenzoyl)piperidine
• IUPAC Traditional name: 1-[5-(2-fluorophenyl)-2H-pyrazole-3-carbonyl]-3-(2-methoxybenzoyl)piperidine
• Synonyms: (1-{[3-(2-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}-3-piperidinyl)(2-methoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.0470295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4966598
• LogD (pH = 7.4): 3.4873455
• Log P: 3.4967868
• Molar Refractivity: 111.9835 cm^3
• Polarizability: 43.073845 Å^3
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.17
• LOG S: -5.67
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 4