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

• ChemBase ID: 456920
• Molecular Formular: C18H25NO2
• Molecular Mass: 287.3966
• Monoisotopic Mass: 287.18852905
• SMILES: N1(C(=O)Cc2ccccc2)C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCC1)Cc1ccccc1
• InChI: InChI=1S/C18H25NO2/c1-14-13-19(11-10-18(14,21)16-8-5-9-16)17(20)12-15-6-3-2-4-7-15/h2-4,6-7,14,16,21H,5,8-13H2,1H3/t14-,18+/m1/s1
• InChIKey: SXKWHIVDGPGGHM-KDOFPFPSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.279479
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1977015
• LogD (pH = 7.4): 2.1977015
• Log P: 2.1977015
• Molar Refractivity: 83.5545 cm^3
• Polarizability: 32.796116 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: 2.88
• LOG S: -3.76
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3