(3R,4R)-4-ethyl-1-(2-methyl-1-benzofuran-7-carbonyl)piperidine-3,4-diol

• ChemBase ID: 457562
• Molecular Formular: C17H21NO4
• Molecular Mass: 303.35294
• Monoisotopic Mass: 303.14705816
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(O)CC)O)c2oc(cc2ccc1)C
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1cccc2c1oc(c2)C
• InChI: InChI=1S/C17H21NO4/c1-3-17(21)7-8-18(10-14(17)19)16(20)13-6-4-5-12-9-11(2)22-15(12)13/h4-6,9,14,19,21H,3,7-8,10H2,1-2H3/t14-,17-/m1/s1
• InChIKey: LRMMRMOEOCTPHL-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-ethyl-1-(2-methyl-1-benzofuran-7-carbonyl)piperidine-3,4-diol
• IUPAC Traditional name: (3R,4R)-4-ethyl-1-(2-methyl-1-benzofuran-7-carbonyl)piperidine-3,4-diol
• Synonyms: (3R*,4R*)-4-ethyl-1-[(2-methyl-1-benzofuran-7-yl)carbonyl]piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3815365
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0607868
• LogD (pH = 7.4): 1.0607865
• Log P: 1.060787
• Molar Refractivity: 82.9042 cm^3
• Polarizability: 32.708675 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.26
• LOG S: -2.49
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 2