2-chloro-4-({3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)phenol

• ChemBase ID: 664813
• Molecular Formular: C22H24ClN3O
• Molecular Mass: 381.89846
• Monoisotopic Mass: 381.16079008
• SMILES: c1(c(C2CN(Cc3cc(c(cc3)O)Cl)CCC2)[nH]nc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCCN(C1)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C22H24ClN3O/c1-15-4-2-5-17(10-15)19-12-24-25-22(19)18-6-3-9-26(14-18)13-16-7-8-21(27)20(23)11-16/h2,4-5,7-8,10-12,18,27H,3,6,9,13-14H2,1H3,(H,24,25)
• InChIKey: MMLJEVDZXPTNKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-({3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)phenol
• IUPAC Traditional name: 2-chloro-4-({3-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}methyl)phenol
• Synonyms: 2-chloro-4-({3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]-1-piperidinyl}methyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4235334
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0911987
• LogD (pH = 7.4): 3.621043
• Log P: 3.8041732
• Molar Refractivity: 111.8925 cm^3
• Polarizability: 43.712685 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.69
• LOG S: -5.72
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 4