5-(3-{4-[(3,4-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}-3-oxopropyl)imidazolidine-2,4-dione

• ChemBase ID: 735200
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CC(=O)N(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H24N4O4/c1-12-3-4-14(9-13(12)2)10-22-7-8-23(11-17(22)25)16(24)6-5-15-18(26)21-19(27)20-15/h3-4,9,15H,5-8,10-11H2,1-2H3,(H2,20,21,26,27)
• InChIKey: BXWCVYRBFJVSND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-{4-[(3,4-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}-3-oxopropyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-(3-{4-[(3,4-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}-3-oxopropyl)imidazolidine-2,4-dione
• Synonyms: 5-{3-[4-(3,4-dimethylbenzyl)-3-oxo-1-piperazinyl]-3-oxopropyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.637045
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.103955016
• LogD (pH = 7.4): 0.10150615
• Log P: 0.10398637
• Molar Refractivity: 98.3722 cm^3
• Polarizability: 37.55893 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.02
• LOG S: -3.21
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 5