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

• ChemBase ID: 319423
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCOC)Cc1ccccc1
• Canonical SMILES: COCCCNC(=O)CC1C(=O)NCCN1Cc1ccccc1
• InChI: InChI=1S/C17H25N3O3/c1-23-11-5-8-18-16(21)12-15-17(22)19-9-10-20(15)13-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-13H2,1H3,(H,18,21)(H,19,22)
• InChIKey: JNFYASKCPFLYNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.14588
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1588055
• LogD (pH = 7.4): -0.07268523
• Log P: -0.005495585
• Molar Refractivity: 88.5923 cm^3
• Polarizability: 34.49652 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: 1.45
• LOG S: -0.61
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7