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

• ChemBase ID: 557046
• Molecular Formular: C20H32N2O5
• Molecular Mass: 380.47848
• Monoisotopic Mass: 380.23112213
• SMILES: c1(c(cc(c(c1)OC)OC)OC)CN1C[C@H]([C@H](N2CCC(CC2)O)CC1)O
• Canonical SMILES: COc1cc(OC)c(cc1CN1CC[C@H]([C@@H](C1)O)N1CCC(CC1)O)OC
• InChI: InChI=1S/C20H32N2O5/c1-25-18-11-20(27-3)19(26-2)10-14(18)12-21-7-6-16(17(24)13-21)22-8-4-15(23)5-9-22/h10-11,15-17,23-24H,4-9,12-13H2,1-3H3/t16-,17-/m1/s1
• InChIKey: GUJKLRSJDGGYKP-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 40.984467 Å^3
• Polar Surface Area: 74.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.177847
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.5972152
• LogD (pH = 7.4): -1.7861189
• Log P: 0.096199825
• Molar Refractivity: 104.2628 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 74.63 Å^2
• Rotatable Bonds: 3
• H Acceptors: 7
• H Donor: 2
• Log P: 0.33
• LOG S: -1.01