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

• ChemBase ID: 541888
• Molecular Formular: C26H34N4O3S
• Molecular Mass: 482.63816
• Monoisotopic Mass: 482.23516197
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)Cc2cscc2)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)Cc1cscc1)C
• InChI: InChI=1S/C26H34N4O3S/c1-28(2)15-16-30-24(32)26(27-25(30)33,12-8-20-6-4-3-5-7-20)22-9-13-29(14-10-22)23(31)18-21-11-17-34-19-21/h3-7,11,17,19,22H,8-10,12-16,18H2,1-2H3,(H,27,33)
• InChIKey: DFGGNISIUSOBAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.605531
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.027006757
• LogD (pH = 7.4): 1.7201694
• Log P: 2.8668003
• Molar Refractivity: 134.0085 cm^3
• Polarizability: 51.740753 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: 3.28
• LOG S: -5.07
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 8