1-(1,3-thiazol-4-ylmethyl)-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine

• ChemBase ID: 738591
• Molecular Formular: C15H17N5S
• Molecular Mass: 299.39398
• Monoisotopic Mass: 299.12046657
• SMILES: c1(n2c(nn1)cccc2)C1CN(Cc2ncsc2)CCC1
• Canonical SMILES: C1CN(Cc2cscn2)CC(C1)c1nnc2n1cccc2
• InChI: InChI=1S/C15H17N5S/c1-2-7-20-14(5-1)17-18-15(20)12-4-3-6-19(8-12)9-13-10-21-11-16-13/h1-2,5,7,10-12H,3-4,6,8-9H2
• InChIKey: YTEBMJLVPWQMJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-thiazol-4-ylmethyl)-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• IUPAC Traditional name: 1-(1,3-thiazol-4-ylmethyl)-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• Synonyms: 3-[1-(1,3-thiazol-4-ylmethyl)piperidin-3-yl][1,2,4]triazolo[4,3-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8198778
• LogD (pH = 7.4): 0.7515193
• Log P: 1.0294336
• Molar Refractivity: 85.4644 cm^3
• Polarizability: 31.54583 Å^3
• Polar Surface Area: 46.32 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: 1.28
• LOG S: -1.47
• Polar Surface Area: 46.32 Å^2
• Rotatable Bonds: 3