1-(2,2-diphenylethyl)-3-(4-methyl-1H-pyrazol-5-yl)piperidine

• ChemBase ID: 655278
• Molecular Formular: C23H27N3
• Molecular Mass: 345.48058
• Monoisotopic Mass: 345.22049788
• SMILES: c1(c(cn[nH]1)C)C1CN(CC(c2ccccc2)c2ccccc2)CCC1
• Canonical SMILES: Cc1cn[nH]c1C1CCCN(C1)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H27N3/c1-18-15-24-25-23(18)21-13-8-14-26(16-21)17-22(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-7,9-12,15,21-22H,8,13-14,16-17H2,1H3,(H,24,25)
• InChIKey: YGXZXCJXRORJAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-diphenylethyl)-3-(4-methyl-1H-pyrazol-5-yl)piperidine
• IUPAC Traditional name: 1-(2,2-diphenylethyl)-3-(4-methyl-2H-pyrazol-3-yl)piperidine
• Synonyms: 1-(2,2-diphenylethyl)-3-(4-methyl-1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.536708
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.192342
• LogD (pH = 7.4): 1.8378482
• Log P: 4.6744795
• Molar Refractivity: 109.2922 cm^3
• Polarizability: 41.681843 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.24
• LOG S: -5.37
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 5