5-[1-(2-cyclopropylacetyl)piperidin-4-yl]-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase ID: 327454
• Molecular Formular: C23H32N4O3
• Molecular Mass: 412.52518
• Monoisotopic Mass: 412.2474409
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CC2CC2)CC1)CCC)CCc1ncccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1ccccn1)C1CCN(CC1)C(=O)CC1CC1
• InChI: InChI=1S/C23H32N4O3/c1-2-11-23(18-8-13-26(14-9-18)20(28)16-17-6-7-17)21(29)27(22(30)25-23)15-10-19-5-3-4-12-24-19/h3-5,12,17-18H,2,6-11,13-16H2,1H3,(H,25,30)
• InChIKey: UJIUQBOIGGQTQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2-cyclopropylacetyl)piperidin-4-yl]-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC Traditional name: 5-[1-(2-cyclopropylacetyl)piperidin-4-yl]-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• Synonyms: 5-[1-(cyclopropylacetyl)-4-piperidinyl]-5-propyl-3-[2-(2-pyridinyl)ethyl]-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.505227
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8493227
• LogD (pH = 7.4): 1.8926355
• Log P: 1.8932531
• Molar Refractivity: 112.6739 cm^3
• Polarizability: 44.03446 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.11
• LOG S: -5.15
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 6