6-[4-(4-hydroxypiperidin-1-yl)piperidine-1-carbonyl]-4-methyl-1H,2H,3H-pyrazolo[3,4-b]pyridin-3-one

• ChemBase ID: 792738
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: c12c(c(=O)[nH][nH]2)c(cc(n1)C(=O)N1CCC(N2CCC(CC2)O)CC1)C
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)c1cc(C)c2c(n1)[nH][nH]c2=O
• InChI: InChI=1S/C18H25N5O3/c1-11-10-14(19-16-15(11)17(25)21-20-16)18(26)23-6-2-12(3-7-23)22-8-4-13(24)5-9-22/h10,12-13,24H,2-9H2,1H3,(H2,19,20,21,25)
• InChIKey: FOODMVMUXUMCOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(4-hydroxypiperidin-1-yl)piperidine-1-carbonyl]-4-methyl-1H,2H,3H-pyrazolo[3,4-b]pyridin-3-one
• IUPAC Traditional name: 6-[4-(4-hydroxypiperidin-1-yl)piperidine-1-carbonyl]-4-methyl-1H,2H-pyrazolo[3,4-b]pyridin-3-one
• Synonyms: 6-[(4-hydroxy-1,4'-bipiperidin-1'-yl)carbonyl]-4-methyl-1,2-dihydro-3H-pyrazolo[3,4-b]pyridin-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.342095
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.6610074
• LogD (pH = 7.4): -1.059294
• Log P: 0.014069709
• Molar Refractivity: 99.632 cm^3
• Polarizability: 36.446014 Å^3
• Polar Surface Area: 97.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.87
• LOG S: -2.39
• Polar Surface Area: 105.32 Å^2
• Rotatable Bonds: 2