2-{2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-indazol-3-one

• ChemBase ID: 759396
• Molecular Formular: C15H19N3O3
• Molecular Mass: 289.32966
• Monoisotopic Mass: 289.14264148
• SMILES: n1(c(=O)c2c([nH]1)cccc2)CC(=O)N1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)C(=O)Cn1[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C15H19N3O3/c19-10-11-4-3-7-17(8-11)14(20)9-18-15(21)12-5-1-2-6-13(12)16-18/h1-2,5-6,11,16,19H,3-4,7-10H2
• InChIKey: LQJPVNMYUOGZPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-indazol-3-one
• IUPAC Traditional name: 2-{2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-1H-indazol-3-one
• Synonyms: 2-{2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydro-3H-indazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.76499504
• LogD (pH = 7.4): 0.7641746
• Log P: 0.7651293
• Molar Refractivity: 79.7994 cm^3
• Polarizability: 29.442211 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.049442

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.29
• LOG S: -2.87
• Polar Surface Area: 78.33 Å^2
• Rotatable Bonds: 3