2-phenyl-5-[2-(pyridin-2-yl)piperidine-1-carbonyl]-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 387358
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N1C(c2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)c1[nH]n(c(=O)c1)c1ccccc1
• InChI: InChI=1S/C20H20N4O2/c25-19-14-17(22-24(19)15-8-2-1-3-9-15)20(26)23-13-7-5-11-18(23)16-10-4-6-12-21-16/h1-4,6,8-10,12,14,18,22H,5,7,11,13H2
• InChIKey: GVLTULRAJIYVOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-5-[2-(pyridin-2-yl)piperidine-1-carbonyl]-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 2-phenyl-5-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1H-pyrazol-3-one
• Synonyms: 2-phenyl-5-[(2-pyridin-2-ylpiperidin-1-yl)carbonyl]-1,2-dihydro-3H-pyrazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.0432124
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4335668
• LogD (pH = 7.4): 0.79494226
• Log P: 1.6731201
• Molar Refractivity: 109.0576 cm^3
• Polarizability: 37.43499 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.36
• LOG S: -1.6
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 3