4-{2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-benzofuran-5-yl}-1-[(4-ethoxyphenyl)methyl]piperidin-4-ol

• ChemBase ID: 645084
• Molecular Formular: C29H36N2O5
• Molecular Mass: 492.60654
• Monoisotopic Mass: 492.26242226
• SMILES: c1(C(=O)N2C[C@@H](O[C@@H](C2)C)C)oc2c(c1)cc(C1(CCN(CC1)Cc1ccc(cc1)OCC)O)cc2
• Canonical SMILES: CCOc1ccc(cc1)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C29H36N2O5/c1-4-34-25-8-5-22(6-9-25)19-30-13-11-29(33,12-14-30)24-7-10-26-23(15-24)16-27(36-26)28(32)31-17-20(2)35-21(3)18-31/h5-10,15-16,20-21,33H,4,11-14,17-19H2,1-3H3/t20-,21+
• InChIKey: DWAPSAWAJXQGNP-OYRHEFFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-benzofuran-5-yl}-1-[(4-ethoxyphenyl)methyl]piperidin-4-ol
• IUPAC Traditional name: 4-{2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-benzofuran-5-yl}-1-[(4-ethoxyphenyl)methyl]piperidin-4-ol
• Synonyms: 4-(2-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-1-benzofuran-5-yl)-1-(4-ethoxybenzyl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.91695
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.28474882
• LogD (pH = 7.4): 2.0503085
• Log P: 3.0718472
• Molar Refractivity: 139.5415 cm^3
• Polarizability: 54.969532 Å^3
• Polar Surface Area: 75.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.61
• LOG S: -6.09
• Polar Surface Area: 75.38 Å^2
• Rotatable Bonds: 4