N-{1-[4-(2,4-dioxoimidazolidin-1-yl)benzoyl]piperidin-4-yl}methanesulfonamide

• ChemBase ID: 737599
• Molecular Formular: C16H20N4O5S
• Molecular Mass: 380.4188
• Monoisotopic Mass: 380.11544076
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2CCC(NS(=O)(=O)C)CC2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C16H20N4O5S/c1-26(24,25)18-12-6-8-19(9-7-12)15(22)11-2-4-13(5-3-11)20-10-14(21)17-16(20)23/h2-5,12,18H,6-10H2,1H3,(H,17,21,23)
• InChIKey: HACDIRDGTYJTOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[4-(2,4-dioxoimidazolidin-1-yl)benzoyl]piperidin-4-yl}methanesulfonamide
• IUPAC Traditional name: N-{1-[4-(2,4-dioxoimidazolidin-1-yl)benzoyl]piperidin-4-yl}methanesulfonamide
• Synonyms: N-{1-[4-(2,4-dioxo-1-imidazolidinyl)benzoyl]-4-piperidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.062988
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7456479
• LogD (pH = 7.4): -1.7547551
• Log P: -1.7455304
• Molar Refractivity: 93.0188 cm^3
• Polarizability: 36.158897 Å^3
• Polar Surface Area: 115.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.86
• LOG S: -1.7
• Polar Surface Area: 115.89 Å^2
• Rotatable Bonds: 3