3-(1,2-oxazinan-2-yl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one

• ChemBase ID: 457393
• Molecular Formular: C16H27N3O4
• Molecular Mass: 325.40328
• Monoisotopic Mass: 325.20015636
• SMILES: C(=O)(N1CCN(C(=O)CCN2OCCCC2)CC1)C1OCCC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)C1CCCO1)CCN1CCCCO1
• InChI: InChI=1S/C16H27N3O4/c20-15(5-7-19-6-1-2-13-23-19)17-8-10-18(11-9-17)16(21)14-4-3-12-22-14/h14H,1-13H2
• InChIKey: HGBLIUGRINNLSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2-oxazinan-2-yl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(1,2-oxazinan-2-yl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one
• Synonyms: 2-{3-oxo-3-[4-(tetrahydrofuran-2-ylcarbonyl)piperazin-1-yl]propyl}-1,2-oxazinane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.9292
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.9185393
• LogD (pH = 7.4): -0.9179242
• Log P: -0.91791636
• Molar Refractivity: 84.9419 cm^3
• Polarizability: 33.402855 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.14
• LOG S: -2.54
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 4