ethyl 4-{1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase ID: 408273
• Molecular Formular: C17H28N4O5
• Molecular Mass: 368.42802
• Monoisotopic Mass: 368.20597002
• SMILES: C1(=O)N(CC(=O)N2CC(N3CCN(C(=O)OCC)CC3)CCC2)CCO1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C17H28N4O5/c1-2-25-16(23)19-8-6-18(7-9-19)14-4-3-5-20(12-14)15(22)13-21-10-11-26-17(21)24/h14H,2-13H2,1H3
• InChIKey: IBMWKHMLQRCVMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidin-3-yl}piperazine-1-carboxylate
• Synonyms: ethyl 4-{1-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-3-piperidinyl}-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.373013
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6917671
• LogD (pH = 7.4): -0.5587934
• Log P: -0.4824551
• Molar Refractivity: 93.5379 cm^3
• Polarizability: 36.51566 Å^3
• Polar Surface Area: 82.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.28
• LOG S: -0.76
• Polar Surface Area: 82.63 Å^2
• Rotatable Bonds: 3