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

• ChemBase ID: 562955
• Molecular Formular: C27H41N5O3
• Molecular Mass: 483.64614
• Monoisotopic Mass: 483.3209402
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)C2CN(CCC2)C)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)C1CCCN(C1)C)C
• InChI: InChI=1S/C27H41N5O3/c1-29(2)18-19-32-25(34)27(28-26(32)35,14-11-21-8-5-4-6-9-21)23-12-16-31(17-13-23)24(33)22-10-7-15-30(3)20-22/h4-6,8-9,22-23H,7,10-20H2,1-3H3,(H,28,35)
• InChIKey: OIATZOASSSOGMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.666091
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.229196
• LogD (pH = 7.4): -0.9176413
• Log P: 1.8945519
• Molar Refractivity: 137.7531 cm^3
• Polarizability: 53.495975 Å^3
• Polar Surface Area: 76.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.16
• LOG S: -3.29
• Polar Surface Area: 76.2 Å^2
• Rotatable Bonds: 7