(1-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)methanol

• ChemBase ID: 423999
• Molecular Formular: C22H25N3O
• Molecular Mass: 347.4534
• Monoisotopic Mass: 347.19976244
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1Cc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H25N3O/c26-16-21-8-4-5-13-25(21)15-20-14-23-24-22(20)19-11-9-18(10-12-19)17-6-2-1-3-7-17/h1-3,6-7,9-12,14,21,26H,4-5,8,13,15-16H2,(H,23,24)
• InChIKey: NIXRKYWDBAUDGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)methanol
• IUPAC Traditional name: (1-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)methanol
• Synonyms: (1-{[3-(4-biphenylyl)-1H-pyrazol-4-yl]methyl}-2-piperidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.383524
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9985094
• LogD (pH = 7.4): 2.6540613
• Log P: 4.1191587
• Molar Refractivity: 106.293 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: 4.32
• LOG S: -3.5
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 5