(1-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methanol

• ChemBase ID: 742943
• Molecular Formular: C22H25N3O
• Molecular Mass: 347.4534
• Monoisotopic Mass: 347.19976244
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)Cc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H25N3O/c26-16-17-5-4-12-25(14-17)15-21-13-23-24-22(21)20-10-8-19(9-11-20)18-6-2-1-3-7-18/h1-3,6-11,13,17,26H,4-5,12,14-16H2,(H,23,24)
• InChIKey: CXHUYXOFHYSHJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methanol
• IUPAC Traditional name: (1-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methanol
• Synonyms: (1-{[3-(4-biphenylyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.428077
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5735906
• LogD (pH = 7.4): 2.2121372
• Log P: 3.7193446
• Molar Refractivity: 106.632 cm^3
• Polarizability: 43.482464 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.49
• LOG S: -3.93
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 5