N-[(4-methoxyphenyl)methyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide

• ChemBase ID: 453235
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C1(C(=O)NCCN1CCc1ccccc1)CC(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)CC1N(CCc2ccccc2)CCNC1=O
• InChI: InChI=1S/C22H27N3O3/c1-28-19-9-7-18(8-10-19)16-24-21(26)15-20-22(27)23-12-14-25(20)13-11-17-5-3-2-4-6-17/h2-10,20H,11-16H2,1H3,(H,23,27)(H,24,26)
• InChIKey: NNELLNWZRCMKTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)methyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-[(4-methoxyphenyl)methyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• Synonyms: N-(4-methoxybenzyl)-2-[3-oxo-1-(2-phenylethyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.195798
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.41956365
• LogD (pH = 7.4): 1.716698
• Log P: 1.8369832
• Molar Refractivity: 108.5142 cm^3
• Polarizability: 42.148148 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.11
• LOG S: -2.15
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7