3-{2-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

• ChemBase ID: 444495
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: c1(n(ccn1)CCCC)C1CCN(C(=O)CN2C(=O)OCC2)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C17H26N4O3/c1-2-3-7-20-10-6-18-16(20)14-4-8-19(9-5-14)15(22)13-21-11-12-24-17(21)23/h6,10,14H,2-5,7-9,11-13H2,1H3
• InChIKey: LMWOSMMGXRXMKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-{2-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• Synonyms: 3-{2-[4-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.388184
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.12366169
• LogD (pH = 7.4): 0.77443546
• Log P: 0.8050948
• Molar Refractivity: 89.5761 cm^3
• Polarizability: 34.54208 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.17
• LOG S: -2.64
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 6