2-(4-fluorophenyl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]morpholine

• ChemBase ID: 574904
• Molecular Formular: C13H16FN5O
• Molecular Mass: 277.2974432
• Monoisotopic Mass: 277.13388838
• SMILES: n1n[nH]c(n1)CCN1CC(c2ccc(cc2)F)OCC1
• Canonical SMILES: Fc1ccc(cc1)C1OCCN(C1)CCc1nnn[nH]1
• InChI: InChI=1S/C13H16FN5O/c14-11-3-1-10(2-4-11)12-9-19(7-8-20-12)6-5-13-15-17-18-16-13/h1-4,12H,5-9H2,(H,15,16,17,18)
• InChIKey: YAIUDJSABIVKCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]morpholine
• IUPAC Traditional name: 2-(4-fluorophenyl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]morpholine
• Synonyms: 2-(4-fluorophenyl)-4-[2-(1H-tetrazol-5-yl)ethyl]morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.6341696
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.59016734
• LogD (pH = 7.4): -0.45557293
• Log P: -0.5462509
• Molar Refractivity: 74.4614 cm^3
• Polarizability: 27.167234 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.88
• LOG S: -0.97
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 4