1-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-phenylpiperidin-4-ol

• ChemBase ID: 445386
• Molecular Formular: C22H24ClN3O
• Molecular Mass: 381.89846
• Monoisotopic Mass: 381.16079008
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN1CCC(CC1)(c1ccccc1)O
• Canonical SMILES: Clc1cccc(c1)c1nn(cc1CN1CCC(CC1)(O)c1ccccc1)C
• InChI: InChI=1S/C22H24ClN3O/c1-25-15-18(21(24-25)17-6-5-9-20(23)14-17)16-26-12-10-22(27,11-13-26)19-7-3-2-4-8-19/h2-9,14-15,27H,10-13,16H2,1H3
• InChIKey: HYUAXZWOZGMCNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-phenylpiperidin-4-ol
• IUPAC Traditional name: 1-{[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl}-4-phenylpiperidin-4-ol
• Synonyms: 1-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-phenyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.999136
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9710201
• LogD (pH = 7.4): 2.6954863
• Log P: 3.9459245
• Molar Refractivity: 121.2996 cm^3
• Polarizability: 43.782646 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.66
• LOG S: -3.25
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 4