2-(oxan-2-ylmethoxy)-1-[4-(pyridin-3-yl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 642257
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: N1(C(=O)COCC2OCCCC2)CCN(CC1)c1cnccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1cccnc1)COCC1CCCCO1
• InChI: InChI=1S/C17H25N3O3/c21-17(14-22-13-16-5-1-2-11-23-16)20-9-7-19(8-10-20)15-4-3-6-18-12-15/h3-4,6,12,16H,1-2,5,7-11,13-14H2
• InChIKey: GOFCYKSJWBNUIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxan-2-ylmethoxy)-1-[4-(pyridin-3-yl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(oxan-2-ylmethoxy)-1-[4-(pyridin-3-yl)piperazin-1-yl]ethanone
• Synonyms: 1-(3-pyridinyl)-4-[(tetrahydro-2H-pyran-2-ylmethoxy)acetyl]piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.795364
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.33889157
• LogD (pH = 7.4): 0.62095016
• Log P: 0.6266673
• Molar Refractivity: 87.9601 cm^3
• Polarizability: 33.823605 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.57
• LOG S: -1.42
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 5