2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-(propan-2-yl)acetamide

• ChemBase ID: 409897
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(C)C)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NC(C)C
• InChI: InChI=1S/C18H27N3O3/c1-12(2)20-17(22)10-15-18(23)19-7-8-21(15)11-14-5-6-16(24-4)13(3)9-14/h5-6,9,12,15H,7-8,10-11H2,1-4H3,(H,19,23)(H,20,22)
• InChIKey: LCJSLQVJAGDGAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-(propan-2-yl)acetamide
• IUPAC Traditional name: N-isopropyl-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-isopropyl-2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.082537
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.29799765
• LogD (pH = 7.4): 1.0815436
• Log P: 1.1106533
• Molar Refractivity: 93.3552 cm^3
• Polarizability: 36.243202 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.57
• LOG S: -2.12
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6