1-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-hydroxyethan-1-one

• ChemBase ID: 602929
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c1(c(C2CN(C(=O)CO)CCC2)[nH]nc1)Cc1ccccc1
• Canonical SMILES: OCC(=O)N1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C17H21N3O2/c21-12-16(22)20-8-4-7-14(11-20)17-15(10-18-19-17)9-13-5-2-1-3-6-13/h1-3,5-6,10,14,21H,4,7-9,11-12H2,(H,18,19)
• InChIKey: KKABDLAQEDYSMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-hydroxyethan-1-one
• IUPAC Traditional name: 1-[3-(4-benzyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-hydroxyethanone
• Synonyms: 2-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.604471
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1504668
• LogD (pH = 7.4): 1.1505853
• Log P: 1.1505871
• Molar Refractivity: 86.0274 cm^3
• Polarizability: 32.482883 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.58
• LOG S: -2.73
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4