2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]-N-[3-(1H-pyrazol-1-yl)propyl]acetamide

• ChemBase ID: 716853
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: C1(C(=O)NCCN1CCc1ccccc1)CC(=O)NCCCn1nccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CCc1ccccc1)NCCCn1cccn1
• InChI: InChI=1S/C20H27N5O2/c26-19(21-9-4-12-25-13-5-10-23-25)16-18-20(27)22-11-15-24(18)14-8-17-6-2-1-3-7-17/h1-3,5-7,10,13,18H,4,8-9,11-12,14-16H2,(H,21,26)(H,22,27)
• InChIKey: OQMOQZZMPDEAEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]-N-[3-(1H-pyrazol-1-yl)propyl]acetamide
• IUPAC Traditional name: 2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]-N-[3-(pyrazol-1-yl)propyl]acetamide
• Synonyms: 2-[3-oxo-1-(2-phenylethyl)-2-piperazinyl]-N-[3-(1H-pyrazol-1-yl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.199532
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.83076173
• LogD (pH = 7.4): 0.4461368
• Log P: 0.55972207
• Molar Refractivity: 115.2962 cm^3
• Polarizability: 40.12898 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.02
• LOG S: -2.21
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 9