3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase ID: 322001
• Molecular Formular: C27H39FN4O3
• Molecular Mass: 486.6219632
• Monoisotopic Mass: 486.30061935
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(C(=O)C2(C)CCCCC2)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C(=O)C1(C)CCCCC1)C
• InChI: InChI=1S/C27H39FN4O3/c1-26(12-5-4-6-13-26)23(33)31-14-10-21(11-15-31)27(19-20-8-7-9-22(28)18-20)24(34)32(25(35)29-27)17-16-30(2)3/h7-9,18,21H,4-6,10-17,19H2,1-3H3,(H,29,35)
• InChIKey: IYVVGAHLGWLYEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.075092
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7258592
• LogD (pH = 7.4): 2.4729474
• Log P: 3.6196682
• Molar Refractivity: 133.4994 cm^3
• Polarizability: 51.645164 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.07
• LOG S: -4.3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 6