N-[(1-methylpiperidin-3-yl)methyl]-3-(1,2-oxazolidin-2-yl)propanamide

• ChemBase ID: 504089
• Molecular Formular: C13H25N3O2
• Molecular Mass: 255.3565
• Monoisotopic Mass: 255.19467706
• SMILES: N1(OCCC1)CCC(=O)NCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CNC(=O)CCN1CCCO1
• InChI: InChI=1S/C13H25N3O2/c1-15-6-2-4-12(11-15)10-14-13(17)5-8-16-7-3-9-18-16/h12H,2-11H2,1H3,(H,14,17)
• InChIKey: XEOSZXCSVHWECH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methylpiperidin-3-yl)methyl]-3-(1,2-oxazolidin-2-yl)propanamide
• IUPAC Traditional name: N-[(1-methylpiperidin-3-yl)methyl]-3-(1,2-oxazolidin-2-yl)propanamide
• Synonyms: 3-isoxazolidin-2-yl-N-[(1-methylpiperidin-3-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.06714
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.8152285
• LogD (pH = 7.4): -2.1928267
• Log P: -0.6476376
• Molar Refractivity: 71.5099 cm^3
• Polarizability: 28.173874 Å^3
• Polar Surface Area: 44.81 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: -0.76
• LOG S: -1.72
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5