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

• ChemBase ID: 793647
• Molecular Formular: C27H32N4O4
• Molecular Mass: 476.56738
• Monoisotopic Mass: 476.24235552
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C2Oc3c(C2)cccc3)CC1)CCC)CCc1ncccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1ccccn1)C1CCN(CC1)C(=O)C1Cc2c(O1)cccc2
• InChI: InChI=1S/C27H32N4O4/c1-2-13-27(25(33)31(26(34)29-27)17-12-21-8-5-6-14-28-21)20-10-15-30(16-11-20)24(32)23-18-19-7-3-4-9-22(19)35-23/h3-9,14,20,23H,2,10-13,15-18H2,1H3,(H,29,34)
• InChIKey: KXQVGJSVNAVMQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.208208
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6496732
• LogD (pH = 7.4): 2.692953
• Log P: 2.6936038
• Molar Refractivity: 129.7166 cm^3
• Polarizability: 50.618298 Å^3
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.2
• LOG S: -5.67
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 5