7-[4-(4-acetylphenyl)piperazine-1-carbonyl]-1,3-diazepane-2,4-dione

• ChemBase ID: 642102
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)N1CCN(c2ccc(C(=O)C)cc2)CC1
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C18H22N4O4/c1-12(23)13-2-4-14(5-3-13)21-8-10-22(11-9-21)17(25)15-6-7-16(24)20-18(26)19-15/h2-5,15H,6-11H2,1H3,(H2,19,20,24,26)
• InChIKey: CPHQWUWIJCTZKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[4-(4-acetylphenyl)piperazine-1-carbonyl]-1,3-diazepane-2,4-dione
• IUPAC Traditional name: 7-[4-(4-acetylphenyl)piperazine-1-carbonyl]-1,3-diazepane-2,4-dione
• Synonyms: 7-{[4-(4-acetylphenyl)piperazin-1-yl]carbonyl}-1,3-diazepane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.528654
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.29841214
• LogD (pH = 7.4): -0.2983433
• Log P: -0.2983101
• Molar Refractivity: 94.8974 cm^3
• Polarizability: 35.861732 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.1
• LOG S: -3.04
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 3