(3R,4R)-1-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol

• ChemBase ID: 521016
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: c1([nH]c2c(c1C)cccc2C)CN1C[C@H]([C@H](N2CCC(CC2)O)CC1)O
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1[nH]c2c(c1C)cccc2C
• InChI: InChI=1S/C21H31N3O2/c1-14-4-3-5-17-15(2)18(22-21(14)17)12-23-9-8-19(20(26)13-23)24-10-6-16(25)7-11-24/h3-5,16,19-20,22,25-26H,6-13H2,1-2H3/t19-,20-/m1/s1
• InChIKey: NSTAOVLBMIBRHK-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• Synonyms: (3'R*,4'R*)-1'-[(3,7-dimethyl-1H-indol-2-yl)methyl]-1,4'-bipiperidine-3',4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.177292
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.8242855
• LogD (pH = 7.4): -0.4725266
• Log P: 1.6148195
• Molar Refractivity: 105.9196 cm^3
• Polarizability: 42.170914 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.62
• LOG S: -2.54
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 3