(3R,4R)-1-[(9-ethyl-9H-carbazol-3-yl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol

• ChemBase ID: 615657
• Molecular Formular: C25H33N3O2
• Molecular Mass: 407.54842
• Monoisotopic Mass: 407.25727731
• SMILES: n1(c2c(c3c1cccc3)cc(CN1C[C@H]([C@H](N3CCC(CC3)O)CC1)O)cc2)CC
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)CN1CC[C@H]([C@@H](C1)O)N1CCC(CC1)O
• InChI: InChI=1S/C25H33N3O2/c1-2-28-22-6-4-3-5-20(22)21-15-18(7-8-23(21)28)16-26-12-11-24(25(30)17-26)27-13-9-19(29)10-14-27/h3-8,15,19,24-25,29-30H,2,9-14,16-17H2,1H3/t24-,25-/m1/s1
• InChIKey: DLSYXSHIODEQJW-JWQCQUIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[(9-ethyl-9H-carbazol-3-yl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-[(9-ethylcarbazol-3-yl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• Synonyms: (3'R*,4'R*)-1'-[(9-ethyl-9H-carbazol-3-yl)methyl]-1,4'-bipiperidine-3',4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.177891
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4056947
• LogD (pH = 7.4): 0.14971831
• Log P: 2.2673376
• Molar Refractivity: 121.9327 cm^3
• Polarizability: 49.812935 Å^3
• Polar Surface Area: 51.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.05
• LOG S: -3.43
• Polar Surface Area: 51.87 Å^2
• Rotatable Bonds: 3