2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-{4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}ethan-1-one

• ChemBase ID: 647186
• Molecular Formular: C15H17F3N6O2
• Molecular Mass: 370.3296896
• Monoisotopic Mass: 370.13650847
• SMILES: n1(c(nnn1)N)CC(=O)N1CCC(Oc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(F)(F)F)Cn1nnnc1N
• InChI: InChI=1S/C15H17F3N6O2/c16-15(17,18)10-2-1-3-12(8-10)26-11-4-6-23(7-5-11)13(25)9-24-14(19)20-21-22-24/h1-3,8,11H,4-7,9H2,(H2,19,20,22)
• InChIKey: HURAIAABNHYYSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-{4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-1-{4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}ethanone
• Synonyms: 1-(2-oxo-2-{4-[3-(trifluoromethyl)phenoxy]-1-piperidinyl}ethyl)-1H-tetrazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.289204
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8564877
• LogD (pH = 7.4): 0.8564883
• Log P: 0.8564883
• Molar Refractivity: 99.3664 cm^3
• Polarizability: 31.516294 Å^3
• Polar Surface Area: 99.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.6
• LOG S: -3.66
• Polar Surface Area: 99.16 Å^2
• Rotatable Bonds: 4