5-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase ID: 591539
• Molecular Formular: C26H36N4O3
• Molecular Mass: 452.58904
• Monoisotopic Mass: 452.27874103
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)C2=CCCC2)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)C1=CCCC1)C
• InChI: InChI=1S/C26H36N4O3/c1-28(2)18-19-30-24(32)26(27-25(30)33,15-12-20-8-4-3-5-9-20)22-13-16-29(17-14-22)23(31)21-10-6-7-11-21/h3-5,8-10,22H,6-7,11-19H2,1-2H3,(H,27,33)
• InChIKey: IFBHHDLESBBSCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
• Synonyms: 5-[1-(1-cyclopenten-1-ylcarbonyl)-4-piperidinyl]-3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.783433
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.12246936
• LogD (pH = 7.4): 1.6247213
• Log P: 2.77134
• Molar Refractivity: 129.6579 cm^3
• Polarizability: 49.885403 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.19
• LOG S: -5.26
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 7