1-{2-oxo-2-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethyl}imidazolidin-2-one

• ChemBase ID: 745157
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: C1(=O)N(CC(=O)N2CC(OCc3ncccc3)CCC2)CCN1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1ccccn1)CN1CCNC1=O
• InChI: InChI=1S/C16H22N4O3/c21-15(11-20-9-7-18-16(20)22)19-8-3-5-14(10-19)23-12-13-4-1-2-6-17-13/h1-2,4,6,14H,3,5,7-12H2,(H,18,22)
• InChIKey: HOBMBLKRTMQDHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-oxo-2-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethyl}imidazolidin-2-one
• IUPAC Traditional name: 1-{2-oxo-2-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethyl}imidazolidin-2-one
• Synonyms: 1-{2-oxo-2-[3-(2-pyridinylmethoxy)-1-piperidinyl]ethyl}-2-imidazolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.785138
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.74721557
• LogD (pH = 7.4): -0.73917985
• Log P: -0.7390762
• Molar Refractivity: 83.7521 cm^3
• Polarizability: 32.519543 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.13
• LOG S: -1.65
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5