1-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]ethan-1-one

• ChemBase ID: 662869
• Molecular Formular: C17H22FN5O2
• Molecular Mass: 347.3872832
• Monoisotopic Mass: 347.17575319
• SMILES: n1(nc(nn1)c1ccc(cc1)F)CC(=O)N1C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)Cn1nnc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C17H22FN5O2/c1-3-13-10-22(9-8-17(13,2)25)15(24)11-23-20-16(19-21-23)12-4-6-14(18)7-5-12/h4-7,13,25H,3,8-11H2,1-2H3/t13-,17+/m0/s1
• InChIKey: LSSUKHMMJHMMLS-SUMWQHHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-[5-(4-fluorophenyl)-1,2,3,4-tetrazol-2-yl]ethanone
• Synonyms: (3S*,4R*)-3-ethyl-1-{[5-(4-fluorophenyl)-2H-tetrazol-2-yl]acetyl}-4-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.708115
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9366673
• LogD (pH = 7.4): 1.9366673
• Log P: 1.9366673
• Molar Refractivity: 113.9327 cm^3
• Polarizability: 34.888092 Å^3
• Polar Surface Area: 84.14 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: 2.32
• LOG S: -3.71
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4