(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperidin-3-ol

• ChemBase ID: 554787
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: c12oc3c(c1cccc2CN1C[C@H]([C@H](N2CCC(CC2)O)CC1)O)cccc3
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C23H28N2O3/c26-17-8-12-25(13-9-17)20-10-11-24(15-21(20)27)14-16-4-3-6-19-18-5-1-2-7-22(18)28-23(16)19/h1-7,17,20-21,26-27H,8-15H2/t20-,21-/m1/s1
• InChIKey: QRZPLYGJIJECIF-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperidin-3-ol
• Synonyms: (3'R*,4'R*)-1'-(dibenzo[b,d]furan-4-ylmethyl)-1,4'-bipiperidine-3',4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.177959
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.209521
• LogD (pH = 7.4): -0.59333515
• Log P: 1.7472149
• Molar Refractivity: 110.042 cm^3
• Polarizability: 45.36497 Å^3
• Polar Surface Area: 60.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.49
• LOG S: -2.49
• Polar Surface Area: 60.08 Å^2
• Rotatable Bonds: 3