2-(3-{[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase ID: 540898
• Molecular Formular: C24H29N3O2
• Molecular Mass: 391.50596
• Monoisotopic Mass: 391.22597718
• SMILES: c1(c(C2CN(Cc3cc(OCCO)ccc3)CCC2)[nH]nc1)Cc1ccccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C24H29N3O2/c28-12-13-29-23-10-4-8-20(15-23)17-27-11-5-9-21(18-27)24-22(16-25-26-24)14-19-6-2-1-3-7-19/h1-4,6-8,10,15-16,21,28H,5,9,11-14,17-18H2,(H,25,26)
• InChIKey: QBEPIOGNZFQILO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(3-{[3-(4-benzyl-2H-pyrazol-3-yl)piperidin-1-yl]methyl}phenoxy)ethanol
• Synonyms: 2-(3-{[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}phenoxy)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.744786
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4374325
• LogD (pH = 7.4): 2.0493548
• Log P: 3.6176407
• Molar Refractivity: 117.4221 cm^3
• Polarizability: 44.841053 Å^3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.28
• LOG S: -3.85
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 8