3-methoxy-1-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}piperidine

• ChemBase ID: 592447
• Molecular Formular: C22H25N3O
• Molecular Mass: 347.4534
• Monoisotopic Mass: 347.19976244
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CN1CC(OC)CCC1
• Canonical SMILES: COC1CCCN(C1)Cc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H25N3O/c1-26-21-8-5-13-25(16-21)15-20-14-23-24-22(20)19-11-9-18(10-12-19)17-6-3-2-4-7-17/h2-4,6-7,9-12,14,21H,5,8,13,15-16H2,1H3,(H,23,24)
• InChIKey: QZKWQDXNBQDDJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-1-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}piperidine
• IUPAC Traditional name: 3-methoxy-1-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}piperidine
• Synonyms: 1-{[3-(4-biphenylyl)-1H-pyrazol-4-yl]methyl}-3-methoxypiperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.473446
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3185335
• LogD (pH = 7.4): 3.0343585
• Log P: 4.3177166
• Molar Refractivity: 106.4432 cm^3
• Polarizability: 43.55986 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.32
• LOG S: -4.01
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4