1-(oxolane-3-carbonyl)-4-(pyridin-3-yl)piperazine

• ChemBase ID: 561496
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: C(=O)(N1CCN(CC1)c1cnccc1)C1COCC1
• Canonical SMILES: O=C(C1CCOC1)N1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C14H19N3O2/c18-14(12-3-9-19-11-12)17-7-5-16(6-8-17)13-2-1-4-15-10-13/h1-2,4,10,12H,3,5-9,11H2
• InChIKey: CMFVJORSWXXVIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxolane-3-carbonyl)-4-(pyridin-3-yl)piperazine
• IUPAC Traditional name: 1-(oxolane-3-carbonyl)-4-(pyridin-3-yl)piperazine
• Synonyms: 1-(3-pyridinyl)-4-(tetrahydro-3-furanylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.2178001
• LogD (pH = 7.4): 0.06425857
• Log P: 0.069975756
• Molar Refractivity: 72.6467 cm^3
• Polarizability: 27.600449 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.36
• LOG S: -2.11
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 2