2-[2-(2,2-diphenylethyl)morpholin-4-yl]propane-1,3-diol

• ChemBase ID: 350238
• Molecular Formular: C21H27NO3
• Molecular Mass: 341.44398
• Monoisotopic Mass: 341.19909373
• SMILES: N1(CC(CC(c2ccccc2)c2ccccc2)OCC1)C(CO)CO
• Canonical SMILES: OCC(N1CCOC(C1)CC(c1ccccc1)c1ccccc1)CO
• InChI: InChI=1S/C21H27NO3/c23-15-19(16-24)22-11-12-25-20(14-22)13-21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,19-21,23-24H,11-16H2
• InChIKey: NXRABNNPCSKXFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2,2-diphenylethyl)morpholin-4-yl]propane-1,3-diol
• IUPAC Traditional name: 2-[2-(2,2-diphenylethyl)morpholin-4-yl]propane-1,3-diol
• Synonyms: 2-[2-(2,2-diphenylethyl)-4-morpholinyl]-1,3-propanediol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.738169
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0583861
• LogD (pH = 7.4): 2.4374151
• Log P: 2.5895252
• Molar Refractivity: 99.5998 cm^3
• Polarizability: 39.153446 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.63
• LOG S: -3.78
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 7