N1-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]piperidine-1,3-dicarboxamide

• ChemBase ID: 758644
• Molecular Formular: C17H23N5O3
• Molecular Mass: 345.39622
• Monoisotopic Mass: 345.18008962
• SMILES: C1(=O)N(c2cc(NC(=O)N3CC(C(=O)N)CCC3)ccc2)CCN1C
• Canonical SMILES: NC(=O)C1CCCN(C1)C(=O)Nc1cccc(c1)N1CCN(C1=O)C
• InChI: InChI=1S/C17H23N5O3/c1-20-8-9-22(17(20)25)14-6-2-5-13(10-14)19-16(24)21-7-3-4-12(11-21)15(18)23/h2,5-6,10,12H,3-4,7-9,11H2,1H3,(H2,18,23)(H,19,24)
• InChIKey: QRKVFSOVEMFJEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N1-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]piperidine-1,3-dicarboxamide
• Synonyms: N~1~-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]piperidine-1,3-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.118184
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.20910367
• LogD (pH = 7.4): -0.20910442
• Log P: -0.20910364
• Molar Refractivity: 93.9212 cm^3
• Polarizability: 35.057144 Å^3
• Polar Surface Area: 98.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.35
• LOG S: -2.73
• Polar Surface Area: 98.98 Å^2
• Rotatable Bonds: 3