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

• ChemBase ID: 524109
• Molecular Formular: C23H24FN3O2
• Molecular Mass: 393.4539632
• Monoisotopic Mass: 393.18525524
• SMILES: n1(nccc1)c1ccc(CN2CC(C(=O)c3cc(c(cc3)OC)F)CCC2)cc1
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C23H24FN3O2/c1-29-22-10-7-18(14-21(22)24)23(28)19-4-2-12-26(16-19)15-17-5-8-20(9-6-17)27-13-3-11-25-27/h3,5-11,13-14,19H,2,4,12,15-16H2,1H3
• InChIKey: LZLKWANURAMYFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.454533
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3360395
• LogD (pH = 7.4): 3.1102123
• Log P: 3.9687488
• Molar Refractivity: 111.687 cm^3
• Polarizability: 42.901413 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: 4.39
• LOG S: -4.24
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5