1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-2-phenoxyethan-1-one

• ChemBase ID: 795167
• Molecular Formular: C18H25NO3
• Molecular Mass: 303.396
• Monoisotopic Mass: 303.18344367
• SMILES: N1(C(=O)COc2ccccc2)C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCC1)COc1ccccc1
• InChI: InChI=1S/C18H25NO3/c1-14-12-19(11-10-18(14,21)15-6-5-7-15)17(20)13-22-16-8-3-2-4-9-16/h2-4,8-9,14-15,21H,5-7,10-13H2,1H3/t14-,18+/m1/s1
• InChIKey: BYDYQKHDVXMMPO-KDOFPFPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-2-phenoxyethan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-2-phenoxyethanone
• Synonyms: (3R*,4R*)-4-cyclobutyl-3-methyl-1-(phenoxyacetyl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.277319
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8802652
• LogD (pH = 7.4): 1.8802651
• Log P: 1.8802652
• Molar Refractivity: 84.7947 cm^3
• Polarizability: 33.47384 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.52
• LOG S: -3.56
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4