5-{1-[2-(2-methylphenyl)acetyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-(pyridin-3-yl)imidazolidine-2,4-dione

• ChemBase ID: 380471
• Molecular Formular: C27H32N4O4
• Molecular Mass: 476.56738
• Monoisotopic Mass: 476.24235552
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)Cc2c(C)cccc2)CC1)CC1OCCC1
• Canonical SMILES: O=C(N1CCC(CC1)C1(NC(=O)N(C1=O)CC1CCCO1)c1cccnc1)Cc1ccccc1C
• InChI: InChI=1S/C27H32N4O4/c1-19-6-2-3-7-20(19)16-24(32)30-13-10-21(11-14-30)27(22-8-4-12-28-17-22)25(33)31(26(34)29-27)18-23-9-5-15-35-23/h2-4,6-8,12,17,21,23H,5,9-11,13-16,18H2,1H3,(H,29,34)
• InChIKey: GQYUQARGFODVQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[2-(2-methylphenyl)acetyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-(pyridin-3-yl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-{1-[2-(2-methylphenyl)acetyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-(pyridin-3-yl)imidazolidine-2,4-dione
• Synonyms: 5-{1-[(2-methylphenyl)acetyl]-4-piperidinyl}-5-(3-pyridinyl)-3-(tetrahydro-2-furanylmethyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.738521
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9915577
• LogD (pH = 7.4): 2.0478423
• Log P: 2.048822
• Molar Refractivity: 130.6666 cm^3
• Polarizability: 50.554565 Å^3
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.38
• LOG S: -5.66
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 6