3-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-(2-phenylethyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase ID: 385858
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCNCC1)Cc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C21H27N5O2/c1-25-14-17(13-23-25)15-26-19(27)21(24-20(26)28,18-8-11-22-12-9-18)10-7-16-5-3-2-4-6-16/h2-6,13-14,18,22H,7-12,15H2,1H3,(H,24,28)
• InChIKey: OPLGPHLHKPDLQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-(2-phenylethyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC Traditional name: 3-[(1-methylpyrazol-4-yl)methyl]-5-(2-phenylethyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• Synonyms: 3-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-(2-phenylethyl)-5-piperidin-4-ylimidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.52172
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4454329
• LogD (pH = 7.4): -0.77538866
• Log P: 1.6047144
• Molar Refractivity: 118.1118 cm^3
• Polarizability: 41.235653 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.75
• LOG S: -3.48
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6