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

• ChemBase ID: 817603
• Molecular Formular: C30H36N2O4
• Molecular Mass: 488.61784
• Monoisotopic Mass: 488.26750764
• SMILES: c1(C(=O)N2C[C@@H](O[C@@H](C2)C)C)oc2c(c1)cc(C1(CCN(C/C(=C/c3ccccc3)/C)CC1)O)cc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C30H36N2O4/c1-21(15-24-7-5-4-6-8-24)18-31-13-11-30(34,12-14-31)26-9-10-27-25(16-26)17-28(36-27)29(33)32-19-22(2)35-23(3)20-32/h4-10,15-17,22-23,34H,11-14,18-20H2,1-3H3/b21-15+/t22-,23+
• InChIKey: QSPPIQHNFLBKMS-YAMJFRNASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.916952
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7853766
• LogD (pH = 7.4): 2.52052
• Log P: 3.7259874
• Molar Refractivity: 142.9303 cm^3
• Polarizability: 55.984917 Å^3
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.98
• LOG S: -6.66
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 5