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

• ChemBase ID: 573920
• Molecular Formular: C28H42N4O3
• Molecular Mass: 482.65808
• Monoisotopic Mass: 482.32569122
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)CC2CCCCC2)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)CC1CCCCC1)C
• InChI: InChI=1S/C28H42N4O3/c1-30(2)19-20-32-26(34)28(29-27(32)35,16-13-22-9-5-3-6-10-22)24-14-17-31(18-15-24)25(33)21-23-11-7-4-8-12-23/h3,5-6,9-10,23-24H,4,7-8,11-21H2,1-2H3,(H,29,35)
• InChIKey: ZPDRKNWTKWBFEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.697155
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6603142
• LogD (pH = 7.4): 2.4074984
• Log P: 3.5541222
• Molar Refractivity: 137.9581 cm^3
• Polarizability: 53.809124 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: 2.55
• LOG S: -5.63
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 8