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

• ChemBase ID: 572333
• Molecular Formular: C20H28ClN3O2
• Molecular Mass: 377.90822
• Monoisotopic Mass: 377.18700483
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)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)cc(cc2)Cl
• InChI: InChI=1S/C20H28ClN3O2/c1-13-16-10-14(21)2-3-17(16)22-18(13)11-23-7-6-19(20(26)12-23)24-8-4-15(25)5-9-24/h2-3,10,15,19-20,22,25-26H,4-9,11-12H2,1H3/t19-,20-/m1/s1
• InChIKey: IVTDZFGGHKRRSF-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.17636
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.6284504
• LogD (pH = 7.4): -0.35012525
• Log P: 1.7054428
• Molar Refractivity: 105.6832 cm^3
• Polarizability: 42.24581 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: 2.0
• LOG S: -2.8
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 3