(2R,6S)-4-(1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)-2,6-dimethylmorpholine

• ChemBase ID: 849562
• Molecular Formular: C23H32FN3O3
• Molecular Mass: 417.5168832
• Monoisotopic Mass: 417.24277012
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1CCC(N2C[C@@H](O[C@@H](C2)C)C)CC1
• Canonical SMILES: COc1cc(ccc1F)c1oc(c(n1)CN1CCC(CC1)N1C[C@H](C)O[C@@H](C1)C)C
• InChI: InChI=1S/C23H32FN3O3/c1-15-12-27(13-16(2)29-15)19-7-9-26(10-8-19)14-21-17(3)30-23(25-21)18-5-6-20(24)22(11-18)28-4/h5-6,11,15-16,19H,7-10,12-14H2,1-4H3/t15-,16+
• InChIKey: ALDMBOJURUXUNH-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6S)-4-(1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)-2,6-dimethylmorpholine
• IUPAC Traditional name: (2R,6S)-4-(1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)-2,6-dimethylmorpholine
• Synonyms: (2R*,6S*)-4-(1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-piperidinyl)-2,6-dimethylmorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.7763198
• LogD (pH = 7.4): 1.4794065
• Log P: 2.7888238
• Molar Refractivity: 125.082 cm^3
• Polarizability: 44.908524 Å^3
• Polar Surface Area: 50.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.0
• LOG S: -3.13
• Polar Surface Area: 50.97 Å^2
• Rotatable Bonds: 4