1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-3-methylbut-2-en-1-one

• ChemBase ID: 853369
• Molecular Formular: C18H25NO2
• Molecular Mass: 287.3966
• Monoisotopic Mass: 287.18852905
• SMILES: N1(C(=O)C=C(C)C)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O)C=C(C)C
• InChI: InChI=1S/C18H25NO2/c1-14(2)11-17(20)19-10-9-18(3,21)16(13-19)12-15-7-5-4-6-8-15/h4-8,11,16,21H,9-10,12-13H2,1-3H3/t16-,18+/m0/s1
• InChIKey: ZUEBLFFDDXXAJN-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-3-methylbut-2-en-1-one
• IUPAC Traditional name: 1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-3-methylbut-2-en-1-one
• Synonyms: (3S*,4R*)-3-benzyl-4-methyl-1-(3-methylbut-2-enoyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.69645
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4596841
• LogD (pH = 7.4): 2.4596856
• Log P: 2.4596856
• Molar Refractivity: 86.3374 cm^3
• Polarizability: 33.29071 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.85
• LOG S: -3.73
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3