7-[4-(benzyloxy)piperidine-1-carbonyl]-1,3-diazepane-2,4-dione

• ChemBase ID: 658575
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)N1CCC(CC1)OCc1ccccc1
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C18H23N3O4/c22-16-7-6-15(19-18(24)20-16)17(23)21-10-8-14(9-11-21)25-12-13-4-2-1-3-5-13/h1-5,14-15H,6-12H2,(H2,19,20,22,24)
• InChIKey: KSXUNTRMHIYDBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.509114
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.09146138
• LogD (pH = 7.4): 0.09142841
• Log P: 0.0914618
• Molar Refractivity: 91.0341 cm^3
• Polarizability: 35.33139 Å^3
• Polar Surface Area: 87.74 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: 1.16
• LOG S: -2.71
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4