2-[4-(2-methyl-4-phenylpyridine-3-carbonyl)morpholin-3-yl]acetic acid

• ChemBase ID: 515004
• Molecular Formular: C19H20N2O4
• Molecular Mass: 340.3731
• Monoisotopic Mass: 340.14230713
• SMILES: C(=O)(c1c(c2ccccc2)ccnc1C)N1C(CC(=O)O)COCC1
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)c1c(C)nccc1c1ccccc1
• InChI: InChI=1S/C19H20N2O4/c1-13-18(16(7-8-20-13)14-5-3-2-4-6-14)19(24)21-9-10-25-12-15(21)11-17(22)23/h2-8,15H,9-12H2,1H3,(H,22,23)
• InChIKey: KUJBJYZIZSZYGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methyl-4-phenylpyridine-3-carbonyl)morpholin-3-yl]acetic acid
• IUPAC Traditional name: [4-(2-methyl-4-phenylpyridine-3-carbonyl)morpholin-3-yl]acetic acid
• Synonyms: {4-[(2-methyl-4-phenyl-3-pyridinyl)carbonyl]-3-morpholinyl}acetic acid

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): -0.07970841
• LogD (pH = 7.4): -1.6789182
• Log P: 0.22160688
• Molar Refractivity: 92.0293 cm^3
• Polarizability: 36.500813 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.0339327
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 1
• Log P: 0.44
• LOG S: -2.06
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5