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

• ChemBase ID: 590968
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC=C)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: C=CCNC(=O)CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C22H25N3O3/c1-2-11-23-21(26)15-20-22(27)24-12-13-25(20)16-17-7-6-10-19(14-17)28-18-8-4-3-5-9-18/h2-10,14,20H,1,11-13,15-16H2,(H,23,26)(H,24,27)
• InChIKey: PTCSXUVJODTARJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.813978
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4973614
• LogD (pH = 7.4): 2.190663
• Log P: 2.2130573
• Molar Refractivity: 108.0869 cm^3
• Polarizability: 42.040707 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: 3.77
• LOG S: -2.77
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8