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

• ChemBase ID: 755647
• Molecular Formular: C21H22ClN3O
• Molecular Mass: 367.87188
• Monoisotopic Mass: 367.14514002
• SMILES: c1(c(c2ccc(cc2)Cl)cn[nH]1)C1CN(Cc2c(O)cccc2)CCC1
• Canonical SMILES: Clc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)Cc1ccccc1O
• InChI: InChI=1S/C21H22ClN3O/c22-18-9-7-15(8-10-18)19-12-23-24-21(19)17-5-3-11-25(14-17)13-16-4-1-2-6-20(16)26/h1-2,4,6-10,12,17,26H,3,5,11,13-14H2,(H,23,24)
• InChIKey: LUOHCYIGBGDRMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.964456
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.995211
• LogD (pH = 7.4): 2.327193
• Log P: 2.9423525
• Molar Refractivity: 106.8513 cm^3
• Polarizability: 41.926914 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: 4.22
• LOG S: -5.27
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 4