N-[(3R,4R)-3-hydroxypiperidin-4-yl]-1-benzofuran-3-carboxamide

• ChemBase ID: 445013
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: c1(C(=O)N[C@H]2[C@H](O)CNCC2)coc2c1cccc2
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1coc2c1cccc2
• InChI: InChI=1S/C14H16N2O3/c17-12-7-15-6-5-11(12)16-14(18)10-8-19-13-4-2-1-3-9(10)13/h1-4,8,11-12,15,17H,5-7H2,(H,16,18)/t11-,12-/m1/s1
• InChIKey: MBYYGFVQPVSKRQ-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-1-benzofuran-3-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-1-benzofuran-3-carboxamide
• Synonyms: N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-1-benzofuran-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.111355
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.997102
• LogD (pH = 7.4): -1.8276412
• Log P: 0.16014908
• Molar Refractivity: 70.1277 cm^3
• Polarizability: 28.168106 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.42
• LOG S: -1.46
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 2