N-[(2,5-dimethylphenyl)methyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide

• ChemBase ID: 860313
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: C1(C(=O)NCCN1CCc1ccccc1)CC(=O)NCc1c(ccc(c1)C)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)CCc1ccccc1)NCc1cc(C)ccc1C
• InChI: InChI=1S/C23H29N3O2/c1-17-8-9-18(2)20(14-17)16-25-22(27)15-21-23(28)24-11-13-26(21)12-10-19-6-4-3-5-7-19/h3-9,14,21H,10-13,15-16H2,1-2H3,(H,24,28)(H,25,27)
• InChIKey: IVRFJXKIXQOYGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,5-dimethylphenyl)methyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-[(2,5-dimethylphenyl)methyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• Synonyms: N-(2,5-dimethylbenzyl)-2-[3-oxo-1-(2-phenylethyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.307132
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6078566
• LogD (pH = 7.4): 2.9021704
• Log P: 3.0214972
• Molar Refractivity: 112.1334 cm^3
• Polarizability: 43.165447 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.4
• LOG S: -4.02
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7