1-(piperidin-1-yl)-2-{4-[3-(1H-pyrazol-4-yl)benzoyl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 506531
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: C(=O)(N1CCN(CC(=O)N2CCCCC2)CC1)c1cc(c2c[nH]nc2)ccc1
• Canonical SMILES: O=C(N1CCCCC1)CN1CCN(CC1)C(=O)c1cccc(c1)c1c[nH]nc1
• InChI: InChI=1S/C21H27N5O2/c27-20(25-7-2-1-3-8-25)16-24-9-11-26(12-10-24)21(28)18-6-4-5-17(13-18)19-14-22-23-15-19/h4-6,13-15H,1-3,7-12,16H2,(H,22,23)
• InChIKey: YUOVIIGYVGVRLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-1-yl)-2-{4-[3-(1H-pyrazol-4-yl)benzoyl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-(piperidin-1-yl)-2-{4-[3-(1H-pyrazol-4-yl)benzoyl]piperazin-1-yl}ethanone
• Synonyms: 1-(2-oxo-2-piperidin-1-ylethyl)-4-[3-(1H-pyrazol-4-yl)benzoyl]piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.546992
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.65591055
• LogD (pH = 7.4): 1.0308648
• Log P: 1.0385262
• Molar Refractivity: 109.6457 cm^3
• Polarizability: 42.449703 Å^3
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.4
• LOG S: -3.18
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 4