1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one

• ChemBase ID: 568368
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: n1(nnnc1)c1ccc(CC(=O)N2CC([C@](CC2)(O)C)(C)C)cc1
• Canonical SMILES: O=C(N1CC[C@](C(C1)(C)C)(C)O)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C17H23N5O2/c1-16(2)11-21(9-8-17(16,3)24)15(23)10-13-4-6-14(7-5-13)22-12-18-19-20-22/h4-7,12,24H,8-11H2,1-3H3/t17-/m0/s1
• InChIKey: QRNRFJJPBPNDHZ-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]ethanone
• Synonyms: (4S*)-3,3,4-trimethyl-1-{[4-(1H-tetrazol-1-yl)phenyl]acetyl}piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503912
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.85913914
• LogD (pH = 7.4): 0.8591393
• Log P: 0.8591394
• Molar Refractivity: 93.0379 cm^3
• Polarizability: 35.17816 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.37
• LOG S: -2.77
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 3