3-({[1-(oxane-4-carbonyl)piperidin-4-yl]oxy}methyl)pyridine

• ChemBase ID: 687703
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: N1(C(=O)C2CCOCC2)CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)C1CCOCC1
• InChI: InChI=1S/C17H24N2O3/c20-17(15-5-10-21-11-6-15)19-8-3-16(4-9-19)22-13-14-2-1-7-18-12-14/h1-2,7,12,15-16H,3-6,8-11,13H2
• InChIKey: KLWYYEMMXJAMHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[1-(oxane-4-carbonyl)piperidin-4-yl]oxy}methyl)pyridine
• IUPAC Traditional name: 3-({[1-(oxane-4-carbonyl)piperidin-4-yl]oxy}methyl)pyridine
• Synonyms: 3-({[1-(tetrahydro-2H-pyran-4-ylcarbonyl)-4-piperidinyl]oxy}methyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.24590658
• LogD (pH = 7.4): 0.305231
• Log P: 0.30605638
• Molar Refractivity: 83.9412 cm^3
• Polarizability: 32.668133 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.63
• LOG S: -0.66
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4