2-(5-methyl-1H-pyrazol-1-yl)-1-{4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 588070
• Molecular Formular: C17H27N5O2
• Molecular Mass: 333.42858
• Monoisotopic Mass: 333.21647513
• SMILES: n1(CC(=O)N2CCN(CC(=O)N3CCCCC3)CC2)nccc1C
• Canonical SMILES: O=C(N1CCN(CC1)CC(=O)N1CCCCC1)Cn1nccc1C
• InChI: InChI=1S/C17H27N5O2/c1-15-5-6-18-22(15)14-17(24)21-11-9-19(10-12-21)13-16(23)20-7-3-2-4-8-20/h5-6H,2-4,7-14H2,1H3
• InChIKey: YDOBPQYCVLSWRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-1H-pyrazol-1-yl)-1-{4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(5-methylpyrazol-1-yl)-1-{4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-yl}ethanone
• Synonyms: 1-[(5-methyl-1H-pyrazol-1-yl)acetyl]-4-[2-oxo-2-(1-piperidinyl)ethyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8978229
• LogD (pH = 7.4): -0.47430277
• Log P: -0.46506143
• Molar Refractivity: 103.7036 cm^3
• Polarizability: 35.34747 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.16
• LOG S: -2.62
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 4