7-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1,3-diazepane-2,4-dione

• ChemBase ID: 568862
• Molecular Formular: C14H19N5O3
• Molecular Mass: 305.33236
• Monoisotopic Mass: 305.14878949
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C14H19N5O3/c20-11-2-1-10(17-14(22)18-11)13(21)19-7-3-9(4-8-19)12-15-5-6-16-12/h5-6,9-10H,1-4,7-8H2,(H,15,16)(H2,17,18,20,22)
• InChIKey: CETOQINABSSNQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1,3-diazepane-2,4-dione
• IUPAC Traditional name: 7-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1,3-diazepane-2,4-dione
• Synonyms: 7-{[4-(1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-1,3-diazepane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.48799
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.088157
• LogD (pH = 7.4): -1.3651828
• Log P: -1.3199005
• Molar Refractivity: 77.1377 cm^3
• Polarizability: 29.680178 Å^3
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.17
• LOG S: -1.74
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 2