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

• ChemBase ID: 721003
• Molecular Formular: C24H29N3O2
• Molecular Mass: 391.50596
• Monoisotopic Mass: 391.22597718
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)Cc1cn(nc1c1cccc(c1)OC)c1ccccc1
• InChI: InChI=1S/C24H29N3O2/c1-28-18-19-8-7-13-26(15-19)16-21-17-27(22-10-4-3-5-11-22)25-24(21)20-9-6-12-23(14-20)29-2/h3-6,9-12,14,17,19H,7-8,13,15-16,18H2,1-2H3
• InChIKey: UCUFHAJPUPGIQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 1.0477318
• LogD (pH = 7.4): 2.5334935
• Log P: 4.339209
• Molar Refractivity: 117.3845 cm^3
• Polarizability: 47.166134 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0

供应商提供(Chembridge)

• Log P: 4.12
• LOG S: -4.68
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0