2-({[1-(1,3-thiazol-4-ylmethyl)piperidin-3-yl]oxy}methyl)pyridine

• ChemBase ID: 575279
• Molecular Formular: C15H19N3OS
• Molecular Mass: 289.39586
• Monoisotopic Mass: 289.12488324
• SMILES: n1c(csc1)CN1CC(OCc2ncccc2)CCC1
• Canonical SMILES: C1CN(CC(C1)OCc1ccccn1)Cc1cscn1
• InChI: InChI=1S/C15H19N3OS/c1-2-6-16-13(4-1)10-19-15-5-3-7-18(9-15)8-14-11-20-12-17-14/h1-2,4,6,11-12,15H,3,5,7-10H2
• InChIKey: MBHAJANQBPXZST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[1-(1,3-thiazol-4-ylmethyl)piperidin-3-yl]oxy}methyl)pyridine
• IUPAC Traditional name: 2-({[1-(1,3-thiazol-4-ylmethyl)piperidin-3-yl]oxy}methyl)pyridine
• Synonyms: 2-({[1-(1,3-thiazol-4-ylmethyl)piperidin-3-yl]oxy}methyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.42185867
• LogD (pH = 7.4): 1.5807856
• Log P: 1.6617689
• Molar Refractivity: 79.4751 cm^3
• Polarizability: 31.173143 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.7
• LOG S: 0.4
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 5