2-[1-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)piperidin-3-yl]-1,3-benzothiazole

• ChemBase ID: 666831
• Molecular Formular: C17H18N4OS
• Molecular Mass: 326.41602
• Monoisotopic Mass: 326.12013222
• SMILES: c1(oc(nn1)C1CC1)N1CC(c2nc3c(s2)cccc3)CCC1
• Canonical SMILES: C1CC(CN(C1)c1nnc(o1)C1CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C17H18N4OS/c1-2-6-14-13(5-1)18-16(23-14)12-4-3-9-21(10-12)17-20-19-15(22-17)11-7-8-11/h1-2,5-6,11-12H,3-4,7-10H2
• InChIKey: BWEANEXKLUKIRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)piperidin-3-yl]-1,3-benzothiazole
• IUPAC Traditional name: 2-[1-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)piperidin-3-yl]-1,3-benzothiazole
• Synonyms: 2-[1-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)piperidin-3-yl]-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3382077
• LogD (pH = 7.4): 3.338734
• Log P: 3.3387406
• Molar Refractivity: 89.879 cm^3
• Polarizability: 34.578545 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.02
• LOG S: -5.2
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3