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

• ChemBase ID: 321049
• Molecular Formular: C29H36N4O3
• Molecular Mass: 488.62114
• Monoisotopic Mass: 488.27874103
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)/C=C/c1ccccc1)C
• InChI: InChI=1S/C29H36N4O3/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/h3-14,25H,15-22H2,1-2H3,(H,30,36)/b14-13+
• InChIKey: QYQDVRDSZDCAMZ-BUHFOSPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)-5-{1-[(2E)-3-phenylprop-2-enoyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC Traditional name: 3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)-5-{1-[(2E)-3-phenylprop-2-enoyl]piperidin-4-yl}imidazolidine-2,4-dione
• Synonyms: 3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)-5-{1-[(2E)-3-phenyl-2-propenoyl]-4-piperidinyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.64771
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.71764266
• LogD (pH = 7.4): 2.4648225
• Log P: 3.6114504
• Molar Refractivity: 142.597 cm^3
• Polarizability: 54.756645 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: 2.81
• LOG S: -6.17
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 8