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

• ChemBase ID: 547377
• Molecular Formular: C27H32N4O4
• Molecular Mass: 476.56738
• Monoisotopic Mass: 476.24235552
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(C(=O)Cc2c(C)cccc2)CC1)CC1OCCC1
• Canonical SMILES: O=C(N1CCC(CC1)C1(NC(=O)N(C1=O)CC1CCCO1)c1ccccn1)Cc1ccccc1C
• InChI: InChI=1S/C27H32N4O4/c1-19-7-2-3-8-20(19)17-24(32)30-14-11-21(12-15-30)27(23-10-4-5-13-28-23)25(33)31(26(34)29-27)18-22-9-6-16-35-22/h2-5,7-8,10,13,21-22H,6,9,11-12,14-18H2,1H3,(H,29,34)
• InChIKey: OYGXPXABCSPIBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.572882
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4283357
• LogD (pH = 7.4): 2.4343035
• Log P: 2.4346724
• Molar Refractivity: 130.2946 cm^3
• Polarizability: 50.55576 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: -5.52
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 6