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

• ChemBase ID: 359577
• Molecular Formular: C25H32N4O3S
• Molecular Mass: 468.61158
• Monoisotopic Mass: 468.2195119
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)c2cscc2)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)c1cscc1)C
• InChI: InChI=1S/C25H32N4O3S/c1-27(2)15-16-29-23(31)25(26-24(29)32,12-8-19-6-4-3-5-7-19)21-9-13-28(14-10-21)22(30)20-11-17-33-18-20/h3-7,11,17-18,21H,8-10,12-16H2,1-2H3,(H,26,32)
• InChIKey: NEFJRCLKJOSUOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.443486
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.007171549
• LogD (pH = 7.4): 1.7399864
• Log P: 2.8866348
• Molar Refractivity: 129.9571 cm^3
• Polarizability: 49.70317 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: 1.49
• LOG S: -5.35
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 7