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

• ChemBase ID: 841277
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: C(C(=O)N(C(C)C)C)C1N(Cc2cc(c(cc2)OC)C)CCNC1=O
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)N(C(C)C)C
• InChI: InChI=1S/C19H29N3O3/c1-13(2)21(4)18(23)11-16-19(24)20-8-9-22(16)12-15-6-7-17(25-5)14(3)10-15/h6-7,10,13,16H,8-9,11-12H2,1-5H3,(H,20,24)
• InChIKey: LBRRNWBBGXYLBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1436405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.47551942
• LogD (pH = 7.4): 1.3014977
• Log P: 1.3343294
• Molar Refractivity: 98.2519 cm^3
• Polarizability: 38.082508 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.5
• LOG S: -2.16
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6