2-(4-{[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]methyl}phenoxy)-1-(piperidin-1-yl)ethan-1-one

• ChemBase ID: 766665
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: c12c(n(nc1)CCO)CN(C2)Cc1ccc(OCC(=O)N2CCCCC2)cc1
• Canonical SMILES: OCCn1ncc2c1CN(C2)Cc1ccc(cc1)OCC(=O)N1CCCCC1
• InChI: InChI=1S/C21H28N4O3/c26-11-10-25-20-15-23(14-18(20)12-22-25)13-17-4-6-19(7-5-17)28-16-21(27)24-8-2-1-3-9-24/h4-7,12,26H,1-3,8-11,13-16H2
• InChIKey: CEPPOKYPDAIRBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]methyl}phenoxy)-1-(piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(4-{[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]methyl}phenoxy)-1-(piperidin-1-yl)ethanone
• Synonyms: 2-[5-[4-(2-oxo-2-piperidin-1-ylethoxy)benzyl]-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.367764
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.35197043
• LogD (pH = 7.4): 0.84723574
• Log P: 0.85918987
• Molar Refractivity: 119.1465 cm^3
• Polarizability: 41.31952 Å^3
• Polar Surface Area: 70.83 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: 0.05
• LOG S: -3.36
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 7