(3R,4R)-4-(hydroxymethyl)-1-[2-(4-methylphenoxymethyl)furan-3-carbonyl]piperidin-3-ol

• ChemBase ID: 792460
• Molecular Formular: C19H23NO5
• Molecular Mass: 345.38962
• Monoisotopic Mass: 345.15762284
• SMILES: c1(C(=O)N2C[C@@H]([C@H](CC2)CO)O)c(occ1)COc1ccc(cc1)C
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)c1ccoc1COc1ccc(cc1)C
• InChI: InChI=1S/C19H23NO5/c1-13-2-4-15(5-3-13)25-12-18-16(7-9-24-18)19(23)20-8-6-14(11-21)17(22)10-20/h2-5,7,9,14,17,21-22H,6,8,10-12H2,1H3/t14-,17+/m1/s1
• InChIKey: VGJVFTJAFKFTKB-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(hydroxymethyl)-1-[2-(4-methylphenoxymethyl)furan-3-carbonyl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(hydroxymethyl)-1-[2-(4-methylphenoxymethyl)furan-3-carbonyl]piperidin-3-ol
• Synonyms: (3R*,4R*)-4-(hydroxymethyl)-1-{2-[(4-methylphenoxy)methyl]-3-furoyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.434401
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1570215
• LogD (pH = 7.4): 1.1570215
• Log P: 1.1570216
• Molar Refractivity: 93.2427 cm^3
• Polarizability: 35.501617 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.88
• LOG S: -2.47
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 5