4-{6-[4-(pyridin-3-yloxy)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}thiomorpholine

• ChemBase ID: 768642
• Molecular Formular: C18H21N7O2S
• Molecular Mass: 399.47004
• Monoisotopic Mass: 399.14774395
• SMILES: n1c2c(nc(c1N1CCSCC1)N1CCC(CC1)Oc1cnccc1)non2
• Canonical SMILES: S1CCN(CC1)c1nc2nonc2nc1N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C18H21N7O2S/c1-2-14(12-19-5-1)26-13-3-6-24(7-4-13)17-18(25-8-10-28-11-9-25)21-16-15(20-17)22-27-23-16/h1-2,5,12-13H,3-4,6-11H2
• InChIKey: VZCROPIBMFKKOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{6-[4-(pyridin-3-yloxy)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}thiomorpholine
• IUPAC Traditional name: 4-{6-[4-(pyridin-3-yloxy)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}thiomorpholine
• Synonyms: 5-[4-(3-pyridinyloxy)-1-piperidinyl]-6-(4-thiomorpholinyl)[1,2,5]oxadiazolo[3,4-b]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 1.670392
• LogD (pH = 7.4): 1.7376854
• Log P: 1.738633
• Molar Refractivity: 111.6382 cm^3
• Polarizability: 39.76667 Å^3
• Polar Surface Area: 93.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.26
• LOG S: -3.44
• Polar Surface Area: 93.3 Å^2
• Rotatable Bonds: 4