1-{2-oxo-2-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]ethyl}imidazolidine-2,4-dione

• ChemBase ID: 857252
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C1NC(=O)N(C1)CC(=O)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H24N4O3/c24-17-12-23(19(26)20-17)13-18(25)21-9-6-16(7-10-21)22-8-5-14-3-1-2-4-15(14)11-22/h1-4,16H,5-13H2,(H,20,24,26)
• InChIKey: GEEMEKLNUNENQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-oxo-2-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]ethyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 1-{2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• Synonyms: 1-{2-[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]-2-oxoethyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.700275
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.4847298
• LogD (pH = 7.4): -1.8653486
• Log P: -0.68044525
• Molar Refractivity: 97.0163 cm^3
• Polarizability: 37.180763 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.28
• LOG S: -2.02
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 3