1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase ID: 467686
• Molecular Formular: C14H24N4O2
• Molecular Mass: 280.36596
• Monoisotopic Mass: 280.18992603
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: O=C(N1CC[C@](C(C1)(C)C)(C)O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C14H24N4O2/c1-10-15-11(17-16-10)5-6-12(19)18-8-7-14(4,20)13(2,3)9-18/h20H,5-9H2,1-4H3,(H,15,16,17)/t14-/m0/s1
• InChIKey: HBWHQYCHUDJXGM-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC Traditional name: 1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• Synonyms: (4S*)-3,3,4-trimethyl-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.131253
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.34386364
• LogD (pH = 7.4): 0.3368872
• Log P: 0.344659
• Molar Refractivity: 77.6153 cm^3
• Polarizability: 29.403332 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.4
• LOG S: -1.59
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 3