2-(1-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}piperidin-2-yl)ethan-1-ol

• ChemBase ID: 627950
• Molecular Formular: C24H29N3O2
• Molecular Mass: 391.50596
• Monoisotopic Mass: 391.22597718
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN1C(CCO)CCCC1
• Canonical SMILES: OCCC1CCCCN1Cc1cn(nc1c1cccc(c1)OC)c1ccccc1
• InChI: InChI=1S/C24H29N3O2/c1-29-23-12-7-8-19(16-23)24-20(17-26-14-6-5-9-21(26)13-15-28)18-27(25-24)22-10-3-2-4-11-22/h2-4,7-8,10-12,16,18,21,28H,5-6,9,13-15,17H2,1H3
• InChIKey: JABSCELYNYQHTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}piperidin-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-(1-{[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}piperidin-2-yl)ethanol
• Synonyms: 2-(1-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-2-piperidinyl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.924109
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.90822935
• LogD (pH = 7.4): 2.452699
• Log P: 4.1558566
• Molar Refractivity: 117.1597 cm^3
• Polarizability: 47.090336 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.61
• LOG S: -4.09
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 6