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

• ChemBase ID: 612860
• Molecular Formular: C29H44N4O3
• Molecular Mass: 496.68466
• Monoisotopic Mass: 496.34134129
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)CCC2CCCCC2)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)CCC1CCCCC1)C
• InChI: InChI=1S/C29H44N4O3/c1-31(2)21-22-33-27(35)29(30-28(33)36,18-15-24-11-7-4-8-12-24)25-16-19-32(20-17-25)26(34)14-13-23-9-5-3-6-10-23/h4,7-8,11-12,23,25H,3,5-6,9-10,13-22H2,1-2H3,(H,30,36)
• InChIKey: OQFVURZXECJSDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.666996
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1048832
• LogD (pH = 7.4): 2.8520644
• Log P: 3.9986908
• Molar Refractivity: 142.5591 cm^3
• Polarizability: 55.650375 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.08
• LOG S: -5.8
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 9