2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N,N-bis(2-methylpropyl)acetamide

• ChemBase ID: 648326
• Molecular Formular: C22H35N3O2
• Molecular Mass: 373.5322
• Monoisotopic Mass: 373.27292738
• SMILES: C(C1N(Cc2ccc(cc2)C)CCNC1=O)C(=O)N(CC(C)C)CC(C)C
• Canonical SMILES: CC(CN(C(=O)CC1C(=O)NCCN1Cc1ccc(cc1)C)CC(C)C)C
• InChI: InChI=1S/C22H35N3O2/c1-16(2)13-25(14-17(3)4)21(26)12-20-22(27)23-10-11-24(20)15-19-8-6-18(5)7-9-19/h6-9,16-17,20H,10-15H2,1-5H3,(H,23,27)
• InChIKey: YSSMYEKUPFIJJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N,N-bis(2-methylpropyl)acetamide
• IUPAC Traditional name: 2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N,N-bis(2-methylpropyl)acetamide
• Synonyms: N,N-diisobutyl-2-[1-(4-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.605331
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1335564
• LogD (pH = 7.4): 3.1514456
• Log P: 3.207224
• Molar Refractivity: 110.1097 cm^3
• Polarizability: 42.93066 Å^3
• Polar Surface Area: 52.65 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 3
• H Donor: 1
• Log P: 2.52
• LOG S: -4.08
• Polar Surface Area: 52.65 Å^2