3-(2-{4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl}-2-oxoethyl)-5,5-dimethylimidazolidine-2,4-dione

• ChemBase ID: 664094
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)N1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)C(=O)CN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C18H24N4O4/c1-18(2)16(25)22(17(26)20-18)11-14(23)21-9-6-12(7-10-21)15(24)13-5-3-4-8-19-13/h3-5,8,12,15,24H,6-7,9-11H2,1-2H3,(H,20,26)
• InChIKey: FIBRWPVHPGTPBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl}-2-oxoethyl)-5,5-dimethylimidazolidine-2,4-dione
• IUPAC Traditional name: 3-(2-{4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl}-2-oxoethyl)-5,5-dimethylimidazolidine-2,4-dione
• Synonyms: 3-(2-{4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl}-2-oxoethyl)-5,5-dimethylimidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.412486
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5770969
• LogD (pH = 7.4): -0.5284345
• Log P: -0.52773225
• Molar Refractivity: 93.0713 cm^3
• Polarizability: 36.230595 Å^3
• Polar Surface Area: 102.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.59
• LOG S: -1.33
• Polar Surface Area: 102.84 Å^2
• Rotatable Bonds: 4