5-{1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl}-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)imidazolidine-2,4-dione

• ChemBase ID: 361050
• Molecular Formular: C25H37ClN4O3
• Molecular Mass: 477.03928
• Monoisotopic Mass: 476.25541874
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)Cc2cc(Cl)ccc2)CC1)CCN(C)C
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)CCN(C)C)C1CCN(CC1)C(=O)Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C25H37ClN4O3/c1-18(2)8-11-25(23(32)30(24(33)27-25)15-14-28(3)4)20-9-12-29(13-10-20)22(31)17-19-6-5-7-21(26)16-19/h5-7,16,18,20H,8-15,17H2,1-4H3,(H,27,33)
• InChIKey: UHAPKVNPCZAGLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl}-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-{1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl}-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)imidazolidine-2,4-dione
• Synonyms: 5-{1-[(3-chlorophenyl)acetyl]-4-piperidinyl}-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.674672
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.39437962
• LogD (pH = 7.4): 2.1415603
• Log P: 3.2881868
• Molar Refractivity: 130.7621 cm^3
• Polarizability: 50.891457 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.39
• LOG S: -5.23
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 7