2-methoxy-5-[(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)methyl]pyridine

• ChemBase ID: 345540
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: c1(n2c(nn1)cccc2)C1CN(Cc2cnc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cn1)CN1CCCC(C1)c1nnc2n1cccc2
• InChI: InChI=1S/C18H21N5O/c1-24-17-8-7-14(11-19-17)12-22-9-4-5-15(13-22)18-21-20-16-6-2-3-10-23(16)18/h2-3,6-8,10-11,15H,4-5,9,12-13H2,1H3
• InChIKey: TZNANIOUDXLYBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-[(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)methyl]pyridine
• IUPAC Traditional name: 2-methoxy-5-[(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)methyl]pyridine
• Synonyms: 3-{1-[(6-methoxypyridin-3-yl)methyl]piperidin-3-yl}[1,2,4]triazolo[4,3-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2030762
• LogD (pH = 7.4): 0.5693013
• Log P: 1.5082828
• Molar Refractivity: 95.398 cm^3
• Polarizability: 35.385635 Å^3
• Polar Surface Area: 55.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.17
• LOG S: -2.4
• Polar Surface Area: 55.55 Å^2
• Rotatable Bonds: 4