5-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione

• ChemBase ID: 410078
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2cc(c(cc2)OC)C)CC1)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCC(CC1)C1(C)NC(=O)NC1=O
• InChI: InChI=1S/C18H25N3O3/c1-12-10-13(4-5-15(12)24-3)11-21-8-6-14(7-9-21)18(2)16(22)19-17(23)20-18/h4-5,10,14H,6-9,11H2,1-3H3,(H2,19,20,22,23)
• InChIKey: AGTKBPYLBMFHIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione
• IUPAC Traditional name: 5-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione
• Synonyms: 5-[1-(4-methoxy-3-methylbenzyl)-4-piperidinyl]-5-methyl-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.195833
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1777025
• LogD (pH = 7.4): 0.55694777
• Log P: 1.5951859
• Molar Refractivity: 91.8908 cm^3
• Polarizability: 35.51944 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.61
• LOG S: -2.8
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3