2-(1-benzyl-3-oxopiperazin-2-yl)-N-(3-ethoxypropyl)acetamide

• ChemBase ID: 742997
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCOCC)Cc1ccccc1
• Canonical SMILES: CCOCCCNC(=O)CC1C(=O)NCCN1Cc1ccccc1
• InChI: InChI=1S/C18H27N3O3/c1-2-24-12-6-9-19-17(22)13-16-18(23)20-10-11-21(16)14-15-7-4-3-5-8-15/h3-5,7-8,16H,2,6,9-14H2,1H3,(H,19,22)(H,20,23)
• InChIKey: NBKQXBGUSXMXCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-(3-ethoxypropyl)acetamide
• IUPAC Traditional name: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-(3-ethoxypropyl)acetamide
• Synonyms: 2-(1-benzyl-3-oxo-2-piperazinyl)-N-(3-ethoxypropyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.146667
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8019975
• LogD (pH = 7.4): 0.28412274
• Log P: 0.35131237
• Molar Refractivity: 93.3409 cm^3
• Polarizability: 36.335407 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.98
• LOG S: -1.2
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7