4-(1-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)thiomorpholine

• ChemBase ID: 417193
• Molecular Formular: C17H23N5OS
• Molecular Mass: 345.46242
• Monoisotopic Mass: 345.16233138
• SMILES: n1c(noc1CN1CCC(N2CCSCC2)CC1)c1ncccc1
• Canonical SMILES: S1CCN(CC1)C1CCN(CC1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C17H23N5OS/c1-2-6-18-15(3-1)17-19-16(23-20-17)13-21-7-4-14(5-8-21)22-9-11-24-12-10-22/h1-3,6,14H,4-5,7-13H2
• InChIKey: BZIKSMYKKWVQMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)thiomorpholine
• IUPAC Traditional name: 4-(1-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)thiomorpholine
• Synonyms: 4-(1-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-4-piperidinyl)thiomorpholine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.08446598
• Log P: 1.7464052
• Molar Refractivity: 108.2372 cm^3
• Polarizability: 37.901413 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.8499631

供应商提供(Chembridge)

• Log P: 0.8
• LOG S: -1.25
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 0