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

• ChemBase ID: 616448
• Molecular Formular: C16H18F3N5O2
• Molecular Mass: 369.3416296
• Monoisotopic Mass: 369.1412595
• SMILES: n1(nnnc1)[C@H](C(=O)N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O)C
• Canonical SMILES: O=C([C@@H](n1cnnn1)C)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H18F3N5O2/c1-11(24-10-20-21-22-24)14(25)23-7-5-15(26,6-8-23)12-3-2-4-13(9-12)16(17,18)19/h2-4,9-11,26H,5-8H2,1H3/t11-/m0/s1
• InChIKey: GDROYIHOKXGMPY-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC Traditional name: (2S)-1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-(1,2,3,4-tetrazol-1-yl)propan-1-one
• Synonyms: 1-[(2S)-2-(1H-tetrazol-1-yl)propanoyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.929984
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8840186
• LogD (pH = 7.4): 0.88401854
• Log P: 0.88401866
• Molar Refractivity: 99.9289 cm^3
• Polarizability: 32.09451 Å^3
• Polar Surface Area: 84.14 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 1.25
• LOG S: -2.96
• Polar Surface Area: 84.14 Å^2