4-(2-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)piperazin-2-one

• ChemBase ID: 329465
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CN2CC(=O)NCC2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C1NCCN(C1)CC(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1C
• InChI: InChI=1S/C21H27N5O2/c1-15-4-2-3-5-17(15)18-12-23-24-21(18)16-6-9-26(10-7-16)20(28)14-25-11-8-22-19(27)13-25/h2-5,12,16H,6-11,13-14H2,1H3,(H,22,27)(H,23,24)
• InChIKey: VBRPXCZHYQQGPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)piperazin-2-one
• IUPAC Traditional name: 4-(2-{4-[4-(2-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethyl)piperazin-2-one
• Synonyms: 4-(2-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)piperazin-2-one

CALCULATED PROPERTIES

JChem

• Polarizability: 42.589405 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.014335
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.48187298
• LogD (pH = 7.4): 0.607952
• Log P: 0.60982144
• Molar Refractivity: 109.1277 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: 1.38
• LOG S: -3.16