(3S,4S)-1-{[4-(benzyloxy)-2-methoxyphenyl]methyl}-4-methylpiperidine-3,4-diol

• ChemBase ID: 513308
• Molecular Formular: C21H27NO4
• Molecular Mass: 357.44338
• Monoisotopic Mass: 357.19400835
• SMILES: N1(Cc2c(cc(OCc3ccccc3)cc2)OC)C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: COc1cc(OCc2ccccc2)ccc1CN1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C21H27NO4/c1-21(24)10-11-22(14-20(21)23)13-17-8-9-18(12-19(17)25-2)26-15-16-6-4-3-5-7-16/h3-9,12,20,23-24H,10-11,13-15H2,1-2H3/t20-,21-/m0/s1
• InChIKey: JPNGTDJIQMTIFN-SFTDATJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{[4-(benzyloxy)-2-methoxyphenyl]methyl}-4-methylpiperidine-3,4-diol
• IUPAC Traditional name: (3S,4S)-1-{[4-(benzyloxy)-2-methoxyphenyl]methyl}-4-methylpiperidine-3,4-diol
• Synonyms: (3S*,4S*)-1-[4-(benzyloxy)-2-methoxybenzyl]-4-methylpiperidine-3,4-diol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.28
• LOG S: -2.75
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 2
• LogD (pH = 5.5): 0.22270545
• LogD (pH = 7.4): 1.8674951
• Log P: 2.2321148
• Molar Refractivity: 101.5993 cm^3
• Polarizability: 39.876236 Å^3
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.479737
• H Acceptors: 5