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

• ChemBase ID: 375241
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: n12c(nnc1cccc2)C1CCN(Cc2cnc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cn1)CN1CCC(CC1)c1nnc2n1cccc2
• InChI: InChI=1S/C18H21N5O/c1-24-17-6-5-14(12-19-17)13-22-10-7-15(8-11-22)18-21-20-16-4-2-3-9-23(16)18/h2-6,9,12,15H,7-8,10-11,13H2,1H3
• InChIKey: MMVBKAHRDRIXJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.1925348
• LogD (pH = 7.4): 0.5790436
• Log P: 1.3523753
• Molar Refractivity: 95.552 cm^3
• Polarizability: 35.385788 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: 2.07
• LOG S: -2.32
• Polar Surface Area: 55.55 Å^2
• Rotatable Bonds: 4