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

• ChemBase ID: 331653
• Molecular Formular: C27H38FN3O4
• Molecular Mass: 487.6067232
• Monoisotopic Mass: 487.28463493
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(C(=O)CCC2CCCCC2)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C(=O)CCC1CCCCC1
• InChI: InChI=1S/C27H38FN3O4/c1-35-17-16-31-25(33)27(29-26(31)34,19-21-8-5-9-23(28)18-21)22-12-14-30(15-13-22)24(32)11-10-20-6-3-2-4-7-20/h5,8-9,18,20,22H,2-4,6-7,10-17,19H2,1H3,(H,29,34)
• InChIKey: BJMWDJKHMWCMMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.800643
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6312015
• LogD (pH = 7.4): 3.6310334
• Log P: 3.6312041
• Molar Refractivity: 131.1989 cm^3
• Polarizability: 50.833233 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.49
• LOG S: -5.85
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 8