5-[(2-chlorophenyl)methyl]-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-3-(2-methoxyethyl)imidazolidine-2,4-dione

• ChemBase ID: 522669
• Molecular Formular: C25H27ClFN3O4
• Molecular Mass: 487.9509832
• Monoisotopic Mass: 487.16741226
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(Cl)cccc1)C1CCN(C(=O)c2ccc(cc2)F)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1ccccc1Cl)C1CCN(CC1)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C25H27ClFN3O4/c1-34-15-14-30-23(32)25(28-24(30)33,16-18-4-2-3-5-21(18)26)19-10-12-29(13-11-19)22(31)17-6-8-20(27)9-7-17/h2-9,19H,10-16H2,1H3,(H,28,33)
• InChIKey: XNGXMYYDIYJSSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-chlorophenyl)methyl]-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-3-(2-methoxyethyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-[(2-chlorophenyl)methyl]-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-3-(2-methoxyethyl)imidazolidine-2,4-dione
• Synonyms: 5-(2-chlorobenzyl)-5-[1-(4-fluorobenzoyl)-4-piperidinyl]-3-(2-methoxyethyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Log P: 3.3427508
• Molar Refractivity: 126.2959 cm^3
• Polarizability: 48.129036 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 10.5846195
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3427472
• LogD (pH = 7.4): 3.3424704

供应商提供(Chembridge)

• Log P: 1.91
• LOG S: -5.68
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1