1-(2-methoxyethyl)-3-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]piperidine

• ChemBase ID: 638619
• Molecular Formular: C15H26N4O2
• Molecular Mass: 294.39254
• Monoisotopic Mass: 294.20557609
• SMILES: n1c([nH]nc1C1CCOCC1)C1CN(CCC1)CCOC
• Canonical SMILES: COCCN1CCCC(C1)c1[nH]nc(n1)C1CCOCC1
• InChI: InChI=1S/C15H26N4O2/c1-20-10-7-19-6-2-3-13(11-19)15-16-14(17-18-15)12-4-8-21-9-5-12/h12-13H,2-11H2,1H3,(H,16,17,18)
• InChIKey: FJKZAPYBQSTJGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-3-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]piperidine
• IUPAC Traditional name: 1-(2-methoxyethyl)-3-[5-(oxan-4-yl)-2H-1,2,4-triazol-3-yl]piperidine
• Synonyms: 1-(2-methoxyethyl)-3-[3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.751775
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6050571
• LogD (pH = 7.4): 0.18484727
• Log P: 0.9676859
• Molar Refractivity: 83.3511 cm^3
• Polarizability: 31.50541 Å^3
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.07
• LOG S: -0.4
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 5