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

• ChemBase ID: 852206
• Molecular Formular: C27H32N2O4
• Molecular Mass: 448.55398
• Monoisotopic Mass: 448.23620751
• SMILES: c1(C(=O)N2C[C@@H](O[C@@H](C2)C)C)oc2c(c1)cc(C1(CCN(CC1)Cc1ccccc1)O)cc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C27H32N2O4/c1-19-16-29(17-20(2)32-19)26(30)25-15-22-14-23(8-9-24(22)33-25)27(31)10-12-28(13-11-27)18-21-6-4-3-5-7-21/h3-9,14-15,19-20,31H,10-13,16-18H2,1-2H3/t19-,20+
• InChIKey: ZPYLNWUAMGRHAJ-BGYRXZFFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.916953
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.19698285
• LogD (pH = 7.4): 1.4877273
• Log P: 2.8727105
• Molar Refractivity: 128.3297 cm^3
• Polarizability: 50.61532 Å^3
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.16
• LOG S: -5.63
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 4