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

• ChemBase ID: 320814
• Molecular Formular: C26H28F2N4O4
• Molecular Mass: 498.5217264
• Monoisotopic Mass: 498.20786184
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(C(=O)Cc2cc(c(cc2)F)F)CC1)CC1OCCC1
• Canonical SMILES: O=C(N1CCC(CC1)C1(NC(=O)N(C1=O)CC1CCCO1)c1ccccn1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C26H28F2N4O4/c27-20-7-6-17(14-21(20)28)15-23(33)31-11-8-18(9-12-31)26(22-5-1-2-10-29-22)24(34)32(25(35)30-26)16-19-4-3-13-36-19/h1-2,5-7,10,14,18-19H,3-4,8-9,11-13,15-16H2,(H,30,35)
• InChIKey: OSLUUKOIKDRSET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.411369
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2003164
• LogD (pH = 7.4): 2.2061563
• Log P: 2.2066548
• Molar Refractivity: 125.6862 cm^3
• Polarizability: 48.239143 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: 2.14
• LOG S: -6.04
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 6