2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]-N-(pentan-3-yl)acetamide

• ChemBase ID: 629793
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: C1(C(=O)NCCN1CCc1ccccc1)CC(=O)NC(CC)CC
• Canonical SMILES: CCC(NC(=O)CC1N(CCNC1=O)CCc1ccccc1)CC
• InChI: InChI=1S/C19H29N3O2/c1-3-16(4-2)21-18(23)14-17-19(24)20-11-13-22(17)12-10-15-8-6-5-7-9-15/h5-9,16-17H,3-4,10-14H2,1-2H3,(H,20,24)(H,21,23)
• InChIKey: YWPGYEKDEXGYEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.528406
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7690329
• LogD (pH = 7.4): 1.9910895
• Log P: 2.0886092
• Molar Refractivity: 95.6538 cm^3
• Polarizability: 37.405495 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.63
• LOG S: -3.01
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8