methyl 2-(4-{4-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl}piperidine-1-carbonyl)benzoate

• ChemBase ID: 405893
• Molecular Formular: C24H24FN3O5
• Molecular Mass: 453.4628632
• Monoisotopic Mass: 453.1699991
• SMILES: C1(C(=O)NC(=O)N1)(Cc1c(F)cccc1)C1CCN(C(=O)c2c(C(=O)OC)cccc2)CC1
• Canonical SMILES: COC(=O)c1ccccc1C(=O)N1CCC(CC1)C1(NC(=O)NC1=O)Cc1ccccc1F
• InChI: InChI=1S/C24H24FN3O5/c1-33-21(30)18-8-4-3-7-17(18)20(29)28-12-10-16(11-13-28)24(22(31)26-23(32)27-24)14-15-6-2-5-9-19(15)25/h2-9,16H,10-14H2,1H3,(H2,26,27,31,32)
• InChIKey: YVHMZMQTJBTEJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-{4-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl}piperidine-1-carbonyl)benzoate
• IUPAC Traditional name: methyl 2-(4-{4-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl}piperidine-1-carbonyl)benzoate
• Synonyms: methyl 2-({4-[4-(2-fluorobenzyl)-2,5-dioxo-4-imidazolidinyl]-1-piperidinyl}carbonyl)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.583268
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.565447
• LogD (pH = 7.4): 2.5626767
• Log P: 2.5654826
• Molar Refractivity: 117.5762 cm^3
• Polarizability: 44.47544 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.49
• LOG S: -5.2
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 5