2-[2-(2-phenylethyl)morpholin-4-yl]acetic acid

• ChemBase ID: 708787
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: N1(CC(=O)O)CC(OCC1)CCc1ccccc1
• Canonical SMILES: OC(=O)CN1CCOC(C1)CCc1ccccc1
• InChI: InChI=1S/C14H19NO3/c16-14(17)11-15-8-9-18-13(10-15)7-6-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,16,17)
• InChIKey: HFBGBKLGLNEURJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-phenylethyl)morpholin-4-yl]acetic acid
• IUPAC Traditional name: [2-(2-phenylethyl)morpholin-4-yl]acetic acid
• Synonyms: [2-(2-phenylethyl)-4-morpholinyl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2704425
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.089583896
• LogD (pH = 7.4): -0.9591784
• Log P: -0.06216526
• Molar Refractivity: 68.786 cm^3
• Polarizability: 26.9872 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.21
• LOG S: -4.98
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5