1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-phenylbutan-1-one

• ChemBase ID: 520741
• Molecular Formular: C21H31NO3
• Molecular Mass: 345.47574
• Monoisotopic Mass: 345.23039386
• SMILES: N1(C(=O)CCCc2ccccc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)CCCc1ccccc1
• InChI: InChI=1S/C21H31NO3/c1-17-16-22(13-12-21(17,24)19-10-14-25-15-11-19)20(23)9-5-8-18-6-3-2-4-7-18/h2-4,6-7,17,19,24H,5,8-16H2,1H3/t17-,21+/m1/s1
• InChIKey: ZSFICEISKBJIMT-UTKZUKDTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-phenylbutan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-phenylbutan-1-one
• Synonyms: (3R*,4R*)-3-methyl-1-(4-phenylbutanoyl)-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.271402
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2834795
• LogD (pH = 7.4): 2.2834797
• Log P: 2.2834797
• Molar Refractivity: 99.507 cm^3
• Polarizability: 39.012638 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.77
• LOG S: -4.08
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5