2-[4-(2,5-dimethylfuran-3-carbonyl)morpholin-3-yl]-1-[4-(hydroxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 816475
• Molecular Formular: C19H28N2O5
• Molecular Mass: 364.43602
• Monoisotopic Mass: 364.19982201
• SMILES: c1(C(=O)N2C(CC(=O)N3CCC(CC3)CO)COCC2)c(oc(c1)C)C
• Canonical SMILES: OCC1CCN(CC1)C(=O)CC1COCCN1C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C19H28N2O5/c1-13-9-17(14(2)26-13)19(24)21-7-8-25-12-16(21)10-18(23)20-5-3-15(11-22)4-6-20/h9,15-16,22H,3-8,10-12H2,1-2H3
• InChIKey: MHKWEXQGVWVAPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,5-dimethylfuran-3-carbonyl)morpholin-3-yl]-1-[4-(hydroxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[4-(2,5-dimethylfuran-3-carbonyl)morpholin-3-yl]-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
• Synonyms: (1-{[4-(2,5-dimethyl-3-furoyl)-3-morpholinyl]acetyl}-4-piperidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.467148
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.21406129
• LogD (pH = 7.4): -0.21406108
• Log P: -0.21406107
• Molar Refractivity: 97.4292 cm^3
• Polarizability: 36.808453 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.15
• LOG S: -3.29
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 4