2-[4-(2,2-diphenylethyl)morpholin-3-yl]acetic acid

• ChemBase ID: 856284
• Molecular Formular: C20H23NO3
• Molecular Mass: 325.40152
• Monoisotopic Mass: 325.1677936
• SMILES: N1(CC(c2ccccc2)c2ccccc2)C(CC(=O)O)COCC1
• Canonical SMILES: OC(=O)CC1COCCN1CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H23NO3/c22-20(23)13-18-15-24-12-11-21(18)14-19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18-19H,11-15H2,(H,22,23)
• InChIKey: FITIQYFSRUUBDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,2-diphenylethyl)morpholin-3-yl]acetic acid
• IUPAC Traditional name: [4-(2,2-diphenylethyl)morpholin-3-yl]acetic acid
• Synonyms: [4-(2,2-diphenylethyl)-3-morpholinyl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.67417
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5395303
• LogD (pH = 7.4): 0.5085215
• Log P: 0.5421419
• Molar Refractivity: 93.451 cm^3
• Polarizability: 36.576283 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.68
• LOG S: -5.93
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6