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

• ChemBase ID: 570739
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: N1(C(=O)CN(Cc2cc(OCC(=O)N)ccc2)CC1)Cc1ccc(cc1)C
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1CCN(C(=O)C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C21H25N3O3/c1-16-5-7-17(8-6-16)13-24-10-9-23(14-21(24)26)12-18-3-2-4-19(11-18)27-15-20(22)25/h2-8,11H,9-10,12-15H2,1H3,(H2,22,25)
• InChIKey: ITXJCSKTUVPUKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.567064
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9884146
• LogD (pH = 7.4): 1.5955484
• Log P: 1.6127744
• Molar Refractivity: 104.3557 cm^3
• Polarizability: 40.303024 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.58
• LOG S: -3.23
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 7