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

• ChemBase ID: 415901
• Molecular Formular: C18H32N4O4
• Molecular Mass: 368.47108
• Monoisotopic Mass: 368.24235552
• SMILES: N1(C(=O)CCN2OCCC2)CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)CCN1CCCO1
• InChI: InChI=1S/C18H32N4O4/c1-2-25-18(24)20-12-10-19(11-13-20)16-5-3-7-21(15-16)17(23)6-9-22-8-4-14-26-22/h16H,2-15H2,1H3
• InChIKey: POXCQXXUPZOPMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.652315
• LogD (pH = 7.4): -0.49922577
• Log P: -0.4186031
• Molar Refractivity: 98.1601 cm^3
• Polarizability: 38.596897 Å^3
• Polar Surface Area: 65.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.67
• LOG S: -0.26
• Polar Surface Area: 65.56 Å^2
• Rotatable Bonds: 4