1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(3-methoxybenzoyl)piperidine

• ChemBase ID: 396129
• Molecular Formular: C23H24FN3O2
• Molecular Mass: 393.4539632
• Monoisotopic Mass: 393.18525524
• SMILES: n1(ncc(c1)CN1CC(C(=O)c2cc(OC)ccc2)CCC1)c1ccc(cc1)F
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)Cc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C23H24FN3O2/c1-29-22-6-2-4-18(12-22)23(28)19-5-3-11-26(16-19)14-17-13-25-27(15-17)21-9-7-20(24)8-10-21/h2,4,6-10,12-13,15,19H,3,5,11,14,16H2,1H3
• InChIKey: ISJDZMHOIZPSCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(3-methoxybenzoyl)piperidine
• IUPAC Traditional name: 1-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-3-(3-methoxybenzoyl)piperidine
• Synonyms: (1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)(3-methoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.349634
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9172426
• LogD (pH = 7.4): 3.578626
• Log P: 3.9687488
• Molar Refractivity: 111.687 cm^3
• Polarizability: 42.901623 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.75
• LOG S: -4.32
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5