1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-(3-fluoro-4-phenylbenzoyl)piperidine

• ChemBase ID: 571359
• Molecular Formular: C24H26FN3O
• Molecular Mass: 391.4811432
• Monoisotopic Mass: 391.20599069
• SMILES: c1(cn(nc1)CC)CN1CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: CCn1ncc(c1)CN1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1
• InChI: InChI=1S/C24H26FN3O/c1-2-28-16-18(14-26-28)15-27-12-6-9-21(17-27)24(29)20-10-11-22(23(25)13-20)19-7-4-3-5-8-19/h3-5,7-8,10-11,13-14,16,21H,2,6,9,12,15,17H2,1H3
• InChIKey: ZKWMVQGOWBUZOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-(3-fluoro-4-phenylbenzoyl)piperidine
• IUPAC Traditional name: 1-[(1-ethylpyrazol-4-yl)methyl]-3-(3-fluoro-4-phenylbenzoyl)piperidine
• Synonyms: {1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}(2-fluoro-4-biphenylyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.322716
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5372548
• LogD (pH = 7.4): 4.1500497
• Log P: 4.472495
• Molar Refractivity: 125.6503 cm^3
• Polarizability: 44.68321 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.88
• LOG S: -5.14
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5