2-(3-hydroxypiperidin-1-yl)-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 510375
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CN2CC(O)CCC2)CC1)c1ccccc1
• Canonical SMILES: OC1CCCN(C1)CC(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C21H28N4O2/c26-18-7-4-10-24(14-18)15-20(27)25-11-8-17(9-12-25)21-19(13-22-23-21)16-5-2-1-3-6-16/h1-3,5-6,13,17-18,26H,4,7-12,14-15H2,(H,22,23)
• InChIKey: HBFVTWOQNDTWTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxypiperidin-1-yl)-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(3-hydroxypiperidin-1-yl)-1-[4-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]ethanone
• Synonyms: 1-{2-oxo-2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl}piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.191411
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.85828954
• LogD (pH = 7.4): 0.7855412
• Log P: 1.1486708
• Molar Refractivity: 106.7555 cm^3
• Polarizability: 42.084946 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: 2.3
• LOG S: -3.85
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 4