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

• ChemBase ID: 706229
• Molecular Formular: C22H25N3O
• Molecular Mass: 347.4534
• Monoisotopic Mass: 347.19976244
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(Cc2cc(O)ccc2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)Cc1cccc(c1)O
• InChI: InChI=1S/C22H25N3O/c1-16-7-9-18(10-8-16)21-13-23-24-22(21)19-5-3-11-25(15-19)14-17-4-2-6-20(26)12-17/h2,4,6-10,12-13,19,26H,3,5,11,14-15H2,1H3,(H,23,24)
• InChIKey: LAJBYAKEVFHKAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.610519
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.029748
• LogD (pH = 7.4): 2.6177363
• Log P: 3.7674546
• Molar Refractivity: 107.0877 cm^3
• Polarizability: 41.880493 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: 4.03
• LOG S: -3.59
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 4