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

• ChemBase ID: 332074
• Molecular Formular: C22H24ClN3O
• Molecular Mass: 381.89846
• Monoisotopic Mass: 381.16079008
• SMILES: c1(c(C2CN(Cc3c(ccc(c3)Cl)O)CCC2)[nH]nc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCCN(C1)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C22H24ClN3O/c1-15-4-2-5-16(10-15)20-12-24-25-22(20)17-6-3-9-26(13-17)14-18-11-19(23)7-8-21(18)27/h2,4-5,7-8,10-12,17,27H,3,6,9,13-14H2,1H3,(H,24,25)
• InChIKey: UYJKVJJUUZXJNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.757791
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.678869
• LogD (pH = 7.4): 3.1686254
• Log P: 3.584038
• Molar Refractivity: 111.8925 cm^3
• Polarizability: 43.68584 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: 4.97
• LOG S: -5.76
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 4