(3R,4R)-1-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol

• ChemBase ID: 658627
• Molecular Formular: C18H28N2O4
• Molecular Mass: 336.42592
• Monoisotopic Mass: 336.20490739
• SMILES: N1([C@H]2[C@@H](CN(Cc3c(ccc(c3)OC)O)CC2)O)CCC(CC1)O
• Canonical SMILES: COc1ccc(c(c1)CN1CC[C@H]([C@@H](C1)O)N1CCC(CC1)O)O
• InChI: InChI=1S/C18H28N2O4/c1-24-15-2-3-17(22)13(10-15)11-19-7-6-16(18(23)12-19)20-8-4-14(21)5-9-20/h2-3,10,14,16,18,21-23H,4-9,11-12H2,1H3/t16-,18-/m1/s1
• InChIKey: KFPMXNJUGUGVBI-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• Synonyms: (3'R*,4'R*)-1'-(2-hydroxy-5-methoxybenzyl)-1,4'-bipiperidine-3',4-diol

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 93.3173 cm^3
• Polarizability: 36.54406 Å^3
• Polar Surface Area: 76.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.852022
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.4800196
• LogD (pH = 7.4): -1.9305687
• Log P: -0.6783155

供应商提供(Chembridge)

• Polar Surface Area: 76.4 Å^2
• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 3
• Log P: 0.06
• LOG S: -0.68