1-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-2-[(1-benzyl-1H-indol-3-yl)sulfanyl]ethan-1-one

• ChemBase ID: 657356
• Molecular Formular: C22H25N3O2S
• Molecular Mass: 395.5178
• Monoisotopic Mass: 395.16674806
• SMILES: n1(cc(c2c1cccc2)SCC(=O)N1C[C@H]([C@@H](CC1)N)O)Cc1ccccc1
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)C(=O)CSc1cn(c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C22H25N3O2S/c23-18-10-11-24(13-20(18)26)22(27)15-28-21-14-25(12-16-6-2-1-3-7-16)19-9-5-4-8-17(19)21/h1-9,14,18,20,26H,10-13,15,23H2/t18-,20-/m1/s1
• InChIKey: DGYAUUMXNPOHKY-UYAOXDASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-2-[(1-benzyl-1H-indol-3-yl)sulfanyl]ethan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-2-[(1-benzylindol-3-yl)sulfanyl]ethanone
• Synonyms: (3R*,4R*)-4-amino-1-{[(1-benzyl-1H-indol-3-yl)thio]acetyl}piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.219999
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0020909
• LogD (pH = 7.4): 0.0061929906
• Log P: 1.9763162
• Molar Refractivity: 113.7394 cm^3
• Polarizability: 45.47587 Å^3
• Polar Surface Area: 71.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.47
• LOG S: -4.19
• Polar Surface Area: 71.49 Å^2
• Rotatable Bonds: 5