4-{2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-benzofuran-5-yl}-1-[(4-methoxy-3-methylphenyl)methyl]piperidin-4-ol

• ChemBase ID: 850176
• 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(Cc3cc(c(cc3)OC)C)CC1)O)cc2
• Canonical SMILES: COc1ccc(cc1C)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C29H36N2O5/c1-19-13-22(5-7-25(19)34-4)18-30-11-9-29(33,10-12-30)24-6-8-26-23(14-24)15-27(36-26)28(32)31-16-20(2)35-21(3)17-31/h5-8,13-15,20-21,33H,9-12,16-18H2,1-4H3/t20-,21+
• InChIKey: FJJXTNDYZFFOCR-OYRHEFFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-benzofuran-5-yl}-1-[(4-methoxy-3-methylphenyl)methyl]piperidin-4-ol
• IUPAC Traditional name: 4-{2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-benzofuran-5-yl}-1-[(4-methoxy-3-methylphenyl)methyl]piperidin-4-ol
• Synonyms: 4-(2-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-1-benzofuran-5-yl)-1-(4-methoxy-3-methylbenzyl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.91695
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.35581574
• LogD (pH = 7.4): 2.1076226
• Log P: 3.2284608
• Molar Refractivity: 139.8341 cm^3
• Polarizability: 54.893116 Å^3
• Polar Surface Area: 75.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.58
• LOG S: -6.17
• Polar Surface Area: 75.38 Å^2
• Rotatable Bonds: 4