(3S,4R)-1-[3-(2-methoxyphenoxy)propyl]-4-methylpiperidine-3,4-diol

• ChemBase ID: 773889
• Molecular Formular: C16H25NO4
• Molecular Mass: 295.374
• Monoisotopic Mass: 295.17835829
• SMILES: [C@]1([C@H](CN(CC1)CCCOc1c(OC)cccc1)O)(O)C
• Canonical SMILES: COc1ccccc1OCCCN1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C16H25NO4/c1-16(19)8-10-17(12-15(16)18)9-5-11-21-14-7-4-3-6-13(14)20-2/h3-4,6-7,15,18-19H,5,8-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: WKQRXCBHEYIDPH-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[3-(2-methoxyphenoxy)propyl]-4-methylpiperidine-3,4-diol
• IUPAC Traditional name: (3S,4R)-1-[3-(2-methoxyphenoxy)propyl]-4-methylpiperidine-3,4-diol
• Synonyms: (3S*,4R*)-1-[3-(2-methoxyphenoxy)propyl]-4-methylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.480231
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1246645
• LogD (pH = 7.4): -0.35714763
• Log P: 0.6448491
• Molar Refractivity: 81.3285 cm^3
• Polarizability: 32.13993 Å^3
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.5
• LOG S: -1.63
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 6