N-[(2S,3R,4R,5S,6R)-2-[4-(4-acetylpiperazin-1-yl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

• ChemBase ID: 212461
• Molecular Formular: C20H29N3O7
• Molecular Mass: 423.46016
• Monoisotopic Mass: 423.20055028
• SMILES: [C@@H]1([C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)Oc1ccc(N2CCN(C(=O)C)CC2)cc1)NC(=O)C
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc(cc2)N2CCN(CC2)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
• InChI: InChI=1S/C20H29N3O7/c1-12(25)21-17-19(28)18(27)16(11-24)30-20(17)29-15-5-3-14(4-6-15)23-9-7-22(8-10-23)13(2)26/h3-6,16-20,24,27-28H,7-11H2,1-2H3,(H,21,25)/t16-,17-,18-,19-,20-/m1/s1
• InChIKey: SEISZVSTYTWRRF-LASHMREHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,3R,4R,5S,6R)-2-[4-(4-acetylpiperazin-1-yl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• IUPAC Traditional name: N-[(2S,3R,4R,5S,6R)-2-[4-(4-acetylpiperazin-1-yl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Database IDs

• PubChem SID: 164268371
• PubChem CID: 11920902

CALCULATED PROPERTIES

• Acid pKa: 12.224459
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -1.7133477
• LogD (pH = 7.4): -1.7044852
• Log P: -1.704365
• Molar Refractivity: 106.0345 cm^3
• Polarizability: 41.582176 Å^3
• Polar Surface Area: 131.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds