N-{[(3S,4S)-3-hydroxy-1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]methyl}-2-phenylacetamide

• ChemBase ID: 503583
• Molecular Formular: C20H26N2O3
• Molecular Mass: 342.43204
• Monoisotopic Mass: 342.1943427
• SMILES: N1(C[C@H]([C@H](CNC(=O)Cc2ccccc2)CC1)O)Cc1oc(cc1)C
• Canonical SMILES: O=C(Cc1ccccc1)NC[C@@H]1CCN(C[C@H]1O)Cc1ccc(o1)C
• InChI: InChI=1S/C20H26N2O3/c1-15-7-8-18(25-15)13-22-10-9-17(19(23)14-22)12-21-20(24)11-16-5-3-2-4-6-16/h2-8,17,19,23H,9-14H2,1H3,(H,21,24)/t17-,19+/m0/s1
• InChIKey: KEGZPOXISHQRCZ-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(3S,4S)-3-hydroxy-1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]methyl}-2-phenylacetamide
• IUPAC Traditional name: N-{[(3S,4S)-3-hydroxy-1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]methyl}-2-phenylacetamide
• Synonyms: N-({(3S*,4S*)-3-hydroxy-1-[(5-methyl-2-furyl)methyl]piperidin-4-yl}methyl)-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.47372
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0898101
• LogD (pH = 7.4): 0.68197376
• Log P: 1.4660686
• Molar Refractivity: 97.7695 cm^3
• Polarizability: 37.746735 Å^3
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.36
• LOG S: -2.86
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 6