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

• ChemBase ID: 377004
• Molecular Formular: C23H27N3O
• Molecular Mass: 361.47998
• Monoisotopic Mass: 361.2154125
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CN1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)Cc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H27N3O/c1-27-17-18-6-5-13-26(15-18)16-22-14-24-25-23(22)21-11-9-20(10-12-21)19-7-3-2-4-8-19/h2-4,7-12,14,18H,5-6,13,15-17H2,1H3,(H,24,25)
• InChIKey: HKGKYAXVKVCKHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.473462
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0643779
• LogD (pH = 7.4): 2.5399601
• Log P: 4.362471
• Molar Refractivity: 111.3832 cm^3
• Polarizability: 45.40681 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.06
• LOG S: -4.63
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 5