3-(2-{2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidin-1-yl}-2-oxoethyl)-1,3-oxazolidin-2-one

• ChemBase ID: 719496
• Molecular Formular: C16H24N4O3
• Molecular Mass: 320.38676
• Monoisotopic Mass: 320.18484065
• SMILES: C(=O)(N1C(CCc2n(ccn2)C)CCCC1)CN1C(=O)OCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1nccn1C)CN1CCOC1=O
• InChI: InChI=1S/C16H24N4O3/c1-18-9-7-17-14(18)6-5-13-4-2-3-8-20(13)15(21)12-19-10-11-23-16(19)22/h7,9,13H,2-6,8,10-12H2,1H3
• InChIKey: NETFZYQFCRZELN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidin-1-yl}-2-oxoethyl)-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-(2-{2-[2-(1-methylimidazol-2-yl)ethyl]piperidin-1-yl}-2-oxoethyl)-1,3-oxazolidin-2-one
• Synonyms: 3-(2-{2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1-piperidinyl}-2-oxoethyl)-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.354778
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.41157645
• LogD (pH = 7.4): 0.28334343
• Log P: 0.32187557
• Molar Refractivity: 84.6718 cm^3
• Polarizability: 32.710598 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.34
• LOG S: -3.14
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5