3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidine

• ChemBase ID: 458323
• Molecular Formular: C24H26FN3O
• Molecular Mass: 391.4811432
• Monoisotopic Mass: 391.20599069
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(C/C=C/c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCCC(C1)c1[nH]ncc1c1ccc(cc1)F
• InChI: InChI=1S/C24H26FN3O/c1-29-23-9-3-2-6-19(23)7-4-14-28-15-5-8-20(17-28)24-22(16-26-27-24)18-10-12-21(25)13-11-18/h2-4,6-7,9-13,16,20H,5,8,14-15,17H2,1H3,(H,26,27)/b7-4+
• InChIKey: CXLZTINPHLPYFT-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidine
• IUPAC Traditional name: 3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]-1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidine
• Synonyms: 3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.445272
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7276272
• LogD (pH = 7.4): 3.476216
• Log P: 4.615792
• Molar Refractivity: 117.0638 cm^3
• Polarizability: 45.152195 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.87
• LOG S: -6.25
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 5