6-[4-(2,7-dioxo-1,3-diazepane-4-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile

• ChemBase ID: 827151
• Molecular Formular: C16H18N6O3
• Molecular Mass: 342.35252
• Monoisotopic Mass: 342.14403847
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)N1CCN(c2ncc(C#N)cc2)CC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCN(CC1)C(=O)C1CCC(=O)NC(=O)N1
• InChI: InChI=1S/C16H18N6O3/c17-9-11-1-3-13(18-10-11)21-5-7-22(8-6-21)15(24)12-2-4-14(23)20-16(25)19-12/h1,3,10,12H,2,4-8H2,(H2,19,20,23,25)
• InChIKey: DWOZIVBODDDRNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(2,7-dioxo-1,3-diazepane-4-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 6-[4-(2,7-dioxo-1,3-diazepane-4-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• Synonyms: 6-{4-[(2,7-dioxo-1,3-diazepan-4-yl)carbonyl]piperazin-1-yl}nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.3863325
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.6235165
• LogD (pH = 7.4): -0.62312615
• Log P: -0.6230763
• Molar Refractivity: 88.3728 cm^3
• Polarizability: 33.10323 Å^3
• Polar Surface Area: 118.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.57
• LOG S: -2.79
• Polar Surface Area: 118.43 Å^2
• Rotatable Bonds: 2