3-({1-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperidin-4-yl}oxy)pyridine

• ChemBase ID: 681687
• Molecular Formular: C14H19N5O
• Molecular Mass: 273.33356
• Monoisotopic Mass: 273.15896025
• SMILES: n1cnn(c1)CCN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: c1ccc(cn1)OC1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C14H19N5O/c1-2-14(10-15-5-1)20-13-3-6-18(7-4-13)8-9-19-12-16-11-17-19/h1-2,5,10-13H,3-4,6-9H2
• InChIKey: JUFZPONFGHXXIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperidin-4-yl}oxy)pyridine
• IUPAC Traditional name: 3-({1-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-4-yl}oxy)pyridine
• Synonyms: 3-({1-[2-(1H-1,2,4-triazol-1-yl)ethyl]-4-piperidinyl}oxy)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.3001487
• LogD (pH = 7.4): -0.5014505
• Log P: 0.16776954
• Molar Refractivity: 87.9819 cm^3
• Polarizability: 29.241823 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.61
• LOG S: -0.66
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 5