1-(azepan-1-yl)-4-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}butane-1,4-dione

• ChemBase ID: 672687
• Molecular Formular: C21H34N4O2
• Molecular Mass: 374.52026
• Monoisotopic Mass: 374.26817635
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)CCC(=O)N2CCCCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C(C)C)CCC(=O)N1CCCCCC1
• InChI: InChI=1S/C21H34N4O2/c1-17(2)25-16-11-22-21(25)18-9-14-24(15-10-18)20(27)8-7-19(26)23-12-5-3-4-6-13-23/h11,16-18H,3-10,12-15H2,1-2H3
• InChIKey: RJPPIRMFRPDFEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-4-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}butane-1,4-dione
• IUPAC Traditional name: 1-(azepan-1-yl)-4-[4-(1-isopropylimidazol-2-yl)piperidin-1-yl]butane-1,4-dione
• Synonyms: 1-{4-[4-(1-isopropyl-1H-imidazol-2-yl)piperidin-1-yl]-4-oxobutanoyl}azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.77969474
• LogD (pH = 7.4): 1.4195615
• Log P: 1.4486268
• Molar Refractivity: 106.767 cm^3
• Polarizability: 41.172752 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.14
• LOG S: -3.76
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5