(3R,5R)-1-benzyl-3,4,5-tris(benzyloxy)-2-[(benzyloxy)methyl]piperidine

• ChemBase ID: 161602
• Molecular Formular: C41H43NO4
• Molecular Mass: 613.78442
• Monoisotopic Mass: 613.31920886
• SMILES: [C@@H]1(C([C@H](CN(C1COCc1ccccc1)Cc1ccccc1)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CO[C@H]1C(OCc2ccccc2)[C@@H](OCc2ccccc2)CN(C1COCc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C41H43NO4/c1-6-16-33(17-7-1)26-42-27-39(44-29-35-20-10-3-11-21-35)41(46-31-37-24-14-5-15-25-37)40(45-30-36-22-12-4-13-23-36)38(42)32-43-28-34-18-8-2-9-19-34/h1-25,38-41H,26-32H2/t38?,39-,40-,41?/m1/s1
• InChIKey: UMMMXEDKZOXSCP-RFUGTTMISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5R)-1-benzyl-3,4,5-tris(benzyloxy)-2-[(benzyloxy)methyl]piperidine
• IUPAC Traditional name: (3R,5R)-1-benzyl-3,4,5-tris(benzyloxy)-2-[(benzyloxy)methyl]piperidine
• Synonyms: (2S,3R,4R,5S)-3,4,5-Tris(phenylmethoxy)-2-[(phenylmethoxy)methyl]-1-(phenylmethyl)piperidine; N-Benzyl-2,3,4,6-tetra-O-benzyl-1-deoxy-L-idonojirimycin; N-Benzyl-2,3,4,6-tetra-O-benzyl-1,5-dideoxy-imino-L-iditol

Database IDs

• CAS Number: 151963-95-0
• PubChem SID: 162255737
• PubChem CID: 46783700

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.973304
• LogD (pH = 7.4): 7.7449927
• Log P: 8.692177
• Molar Refractivity: 183.9369 cm^3
• Polarizability: 72.59354 Å^3
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Yellow Oil