2-(5-ethyl-1-benzofuran-3-yl)-1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 742217
• Molecular Formular: C23H32N2O3
• Molecular Mass: 384.51178
• Monoisotopic Mass: 384.24129289
• SMILES: N1(C(=O)Cc2c3c(oc2)ccc(c3)CC)C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)Cc1coc2c1cc(CC)cc2
• InChI: InChI=1S/C23H32N2O3/c1-2-17-5-6-22-21(10-17)20(16-28-22)11-23(27)25-13-18(9-19(14-25)15-26)12-24-7-3-4-8-24/h5-6,10,16,18-19,26H,2-4,7-9,11-15H2,1H3/t18-,19-/m1/s1
• InChIKey: GJNVIVJXLCKJLW-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-ethyl-1-benzofuran-3-yl)-1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(5-ethyl-1-benzofuran-3-yl)-1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
• Synonyms: [(3R*,5R*)-1-[(5-ethyl-1-benzofuran-3-yl)acetyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430076
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1233236
• LogD (pH = 7.4): 0.12518206
• Log P: 2.273129
• Molar Refractivity: 111.4773 cm^3
• Polarizability: 44.149185 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.93
• LOG S: -5.09
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 6