1-(oxane-2-carbonyl)-4-(pyridin-4-yl)piperazine

• ChemBase ID: 386962
• Molecular Formular: C15H21N3O2
• Molecular Mass: 275.34614
• Monoisotopic Mass: 275.16337693
• SMILES: C(=O)(N1CCN(c2ccncc2)CC1)C1OCCCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccncc1)C1CCCCO1
• InChI: InChI=1S/C15H21N3O2/c19-15(14-3-1-2-12-20-14)18-10-8-17(9-11-18)13-4-6-16-7-5-13/h4-7,14H,1-3,8-12H2
• InChIKey: SRFGMIGHZVUART-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxane-2-carbonyl)-4-(pyridin-4-yl)piperazine
• IUPAC Traditional name: 1-(oxane-2-carbonyl)-4-(pyridin-4-yl)piperazine
• Synonyms: 1-pyridin-4-yl-4-(tetrahydro-2H-pyran-2-ylcarbonyl)piperazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 0.18
• LOG S: -2.67
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3

JChem

• LogD (pH = 5.5): -0.15709868
• LogD (pH = 7.4): -0.008790096
• Log P: 0.82583207
• Molar Refractivity: 76.9917 cm^3
• Polarizability: 29.43305 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0