1-(2,2-dimethylpropyl)-3-hydroxy-3-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}piperidin-2-one

• ChemBase ID: 482532
• Molecular Formular: C17H28N4O2
• Molecular Mass: 320.42982
• Monoisotopic Mass: 320.22122616
• SMILES: C1(C(=O)N(CC(C)(C)C)CCC1)(CN1Cc2c([nH]nc2)CC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCc2c(C1)cn[nH]2)CC(C)(C)C
• InChI: InChI=1S/C17H28N4O2/c1-16(2,3)11-21-7-4-6-17(23,15(21)22)12-20-8-5-14-13(10-20)9-18-19-14/h9,23H,4-8,10-12H2,1-3H3,(H,18,19)
• InChIKey: SWAIQAFHQGCSTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-dimethylpropyl)-3-hydroxy-3-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}piperidin-2-one
• IUPAC Traditional name: 1-(2,2-dimethylpropyl)-3-hydroxy-3-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}piperidin-2-one
• Synonyms: 1-(2,2-dimethylpropyl)-3-hydroxy-3-(1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylmethyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.431099
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7154965
• LogD (pH = 7.4): 0.04099643
• Log P: 0.6943213
• Molar Refractivity: 90.9714 cm^3
• Polarizability: 34.74131 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.62
• LOG S: -1.99
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 4