4-[2-(1-benzyl-3-oxopiperazin-2-yl)acetyl]-1,4-diazepan-2-one

• ChemBase ID: 858063
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: C(C(=O)N1CC(=O)NCCC1)C1N(Cc2ccccc2)CCNC1=O
• Canonical SMILES: O=C1NCCCN(C1)C(=O)CC1C(=O)NCCN1Cc1ccccc1
• InChI: InChI=1S/C18H24N4O3/c23-16-13-22(9-4-7-19-16)17(24)11-15-18(25)20-8-10-21(15)12-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H,19,23)(H,20,25)
• InChIKey: CMXKTRBADAKJIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1-benzyl-3-oxopiperazin-2-yl)acetyl]-1,4-diazepan-2-one
• IUPAC Traditional name: 4-[2-(1-benzyl-3-oxopiperazin-2-yl)acetyl]-1,4-diazepan-2-one
• Synonyms: 4-[(1-benzyl-3-oxopiperazin-2-yl)acetyl]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.823694
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1348019
• LogD (pH = 7.4): -1.0743082
• Log P: -1.0116522
• Molar Refractivity: 93.28 cm^3
• Polarizability: 36.142227 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.92
• LOG S: -2.5
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 4