2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}-N-(propan-2-yl)acetamide

• ChemBase ID: 383465
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(C)C)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: CC(NC(=O)CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)C
• InChI: InChI=1S/C22H27N3O3/c1-16(2)24-21(26)14-20-22(27)23-11-12-25(20)15-17-7-6-10-19(13-17)28-18-8-4-3-5-9-18/h3-10,13,16,20H,11-12,14-15H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: SWDMZCFPIGXXRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}-N-(propan-2-yl)acetamide
• IUPAC Traditional name: N-isopropyl-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide
• Synonyms: N-isopropyl-2-[3-oxo-1-(3-phenoxybenzyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.847038
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6125177
• LogD (pH = 7.4): 2.2370043
• Log P: 2.2551904
• Molar Refractivity: 108.0916 cm^3
• Polarizability: 42.281578 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.19
• LOG S: -3.85
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7