1-(propan-2-yl)-3-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}piperidine

• ChemBase ID: 454752
• Molecular Formular: C14H23N5S
• Molecular Mass: 293.43092
• Monoisotopic Mass: 293.16741676
• SMILES: n12c(sc(n1)C1CN(C(C)C)CCC1)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)C1CCCN(C1)C(C)C
• InChI: InChI=1S/C14H23N5S/c1-4-6-12-15-16-14-19(12)17-13(20-14)11-7-5-8-18(9-11)10(2)3/h10-11H,4-9H2,1-3H3
• InChIKey: KFHXHBJHRPBFOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-3-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}piperidine
• IUPAC Traditional name: 1-isopropyl-3-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}piperidine
• Synonyms: 6-(1-isopropylpiperidin-3-yl)-3-propyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.15916815
• LogD (pH = 7.4): 1.6062175
• Log P: 2.6293957
• Molar Refractivity: 104.6743 cm^3
• Polarizability: 31.136545 Å^3
• Polar Surface Area: 46.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.86
• LOG S: -2.77
• Polar Surface Area: 46.32 Å^2
• Rotatable Bonds: 4