1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(2-methoxybenzoyl)piperidine

• ChemBase ID: 531726
• Molecular Formular: C23H24FN3O2
• Molecular Mass: 393.4539632
• Monoisotopic Mass: 393.18525524
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1CC(C(=O)c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1C(=O)C1CCCN(C1)Cc1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C23H24FN3O2/c1-29-21-10-3-2-9-20(21)23(28)17-7-5-11-27(14-17)15-18-13-25-26-22(18)16-6-4-8-19(24)12-16/h2-4,6,8-10,12-13,17H,5,7,11,14-15H2,1H3,(H,25,26)
• InChIKey: QEMZJKYKZALZIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(2-methoxybenzoyl)piperidine
• IUPAC Traditional name: 1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(2-methoxybenzoyl)piperidine
• Synonyms: (1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)(2-methoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.406356
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8394048
• LogD (pH = 7.4): 3.591278
• Log P: 4.22019
• Molar Refractivity: 111.7769 cm^3
• Polarizability: 43.585953 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.44
• LOG S: -3.98
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5