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

• ChemBase ID: 858131
• Molecular Formular: C16H18F3N5O2
• Molecular Mass: 369.3416296
• Monoisotopic Mass: 369.1412595
• SMILES: n1(nnnc1C)CC(=O)N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)Cn1nnnc1C
• InChI: InChI=1S/C16H18F3N5O2/c1-11-20-21-22-24(11)10-14(25)23-7-5-15(26,6-8-23)12-3-2-4-13(9-12)16(17,18)19/h2-4,9,26H,5-8,10H2,1H3
• InChIKey: HKVIQOXGCUMUJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-(5-methyl-1,2,3,4-tetrazol-1-yl)ethanone
• Synonyms: 1-[(5-methyl-1H-tetrazol-1-yl)acetyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Log P: 0.43831918
• Molar Refractivity: 99.8757 cm^3
• Polarizability: 32.022766 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.929985
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.43831864
• LogD (pH = 7.4): 0.43831903

供应商提供(Chembridge)

• Log P: 0.63
• LOG S: -2.43
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1