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

• ChemBase ID: 437151
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCOC)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COCCNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C18H27N3O4/c1-13-10-14(4-5-16(13)25-3)12-21-8-6-20-18(23)15(21)11-17(22)19-7-9-24-2/h4-5,10,15H,6-9,11-12H2,1-3H3,(H,19,22)(H,20,23)
• InChIKey: WOISJHUAYSDDQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.986736
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.577634
• LogD (pH = 7.4): 0.2566814
• Log P: 0.2902948
• Molar Refractivity: 95.2313 cm^3
• Polarizability: 36.95322 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.61
• LOG S: -0.79
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6