(1R)-1-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]-2-phenylethan-1-amine

• ChemBase ID: 739799
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: n1c([nH]nc1C1CCOCC1)[C@@H](Cc1ccccc1)N
• Canonical SMILES: N[C@@H](c1[nH]nc(n1)C1CCOCC1)Cc1ccccc1
• InChI: InChI=1S/C15H20N4O/c16-13(10-11-4-2-1-3-5-11)15-17-14(18-19-15)12-6-8-20-9-7-12/h1-5,12-13H,6-10,16H2,(H,17,18,19)/t13-/m1/s1
• InChIKey: DBEPIBVFQMAVIX-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]-2-phenylethan-1-amine
• IUPAC Traditional name: (1R)-1-[5-(oxan-4-yl)-2H-1,2,4-triazol-3-yl]-2-phenylethanamine
• Synonyms: (1R)-2-phenyl-1-[3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.6565294
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.48960668
• LogD (pH = 7.4): 0.5527836
• Log P: 0.5966039
• Molar Refractivity: 79.2079 cm^3
• Polarizability: 30.068224 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.15
• LOG S: -1.16
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 4