1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(4-phenylphenyl)propan-1-one

• ChemBase ID: 592484
• Molecular Formular: C21H25NO3
• Molecular Mass: 339.4281
• Monoisotopic Mass: 339.18344367
• SMILES: N1(C(=O)CCc2ccc(c3ccccc3)cc2)C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: O=C(N1CC[C@]([C@H](C1)O)(C)O)CCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H25NO3/c1-21(25)13-14-22(15-19(21)23)20(24)12-9-16-7-10-18(11-8-16)17-5-3-2-4-6-17/h2-8,10-11,19,23,25H,9,12-15H2,1H3/t19-,21-/m0/s1
• InChIKey: KYPPCPCJTQXVRC-FPOVZHCZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(4-phenylphenyl)propan-1-one
• IUPAC Traditional name: 1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(4-phenylphenyl)propan-1-one
• Synonyms: (3S*,4S*)-1-(3-biphenyl-4-ylpropanoyl)-4-methylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.46653
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.251539
• LogD (pH = 7.4): 2.2515388
• Log P: 2.2515392
• Molar Refractivity: 98.178 cm^3
• Polarizability: 39.583637 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.02
• LOG S: -4.25
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4