1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-3-(1H-imidazol-2-yl)piperidine

• ChemBase ID: 643088
• Molecular Formular: C18H18FN5O
• Molecular Mass: 339.3668232
• Monoisotopic Mass: 339.14953844
• SMILES: c1(C(=O)N2CC(c3ncc[nH]3)CCC2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C18H18FN5O/c19-14-5-1-3-12(9-14)16-15(10-22-23-16)18(25)24-8-2-4-13(11-24)17-20-6-7-21-17/h1,3,5-7,9-10,13H,2,4,8,11H2,(H,20,21)(H,22,23)
• InChIKey: SWIFJTGEHHTCQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-3-(1H-imidazol-2-yl)piperidine
• IUPAC Traditional name: 1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-3-(1H-imidazol-2-yl)piperidine
• Synonyms: 1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}-3-(1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.551049
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4253584
• LogD (pH = 7.4): 2.1383748
• Log P: 2.181404
• Molar Refractivity: 92.6355 cm^3
• Polarizability: 35.472164 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.54
• LOG S: -2.14
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3