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

• ChemBase ID: 727752
• Molecular Formular: C26H29ClN4O4
• Molecular Mass: 496.98586
• Monoisotopic Mass: 496.18773311
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(C(=O)Cc2c(Cl)cccc2)CC1)CC1OCCC1
• Canonical SMILES: O=C(N1CCC(CC1)C1(NC(=O)N(C1=O)CC1CCCO1)c1ccccn1)Cc1ccccc1Cl
• InChI: InChI=1S/C26H29ClN4O4/c27-21-8-2-1-6-18(21)16-23(32)30-13-10-19(11-14-30)26(22-9-3-4-12-28-22)24(33)31(25(34)29-26)17-20-7-5-15-35-20/h1-4,6,8-9,12,19-20H,5,7,10-11,13-17H2,(H,29,34)
• InChIKey: IWYZLUJNAXOPRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 50.694168 Å^3
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.274111
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5189552
• LogD (pH = 7.4): 2.5246418
• Log P: 2.5252955
• Molar Refractivity: 130.0582 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 2.64
• LOG S: -5.62