2-(4-{[4-(1H-imidazol-1-yl)phenyl]methyl}morpholin-3-yl)acetic acid

• ChemBase ID: 403723
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: N1(C(CC(=O)O)COCC1)Cc1ccc(n2cncc2)cc1
• Canonical SMILES: OC(=O)CC1COCCN1Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C16H19N3O3/c20-16(21)9-15-11-22-8-7-18(15)10-13-1-3-14(4-2-13)19-6-5-17-12-19/h1-6,12,15H,7-11H2,(H,20,21)
• InChIKey: IHCSQRKCERJMJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[4-(1H-imidazol-1-yl)phenyl]methyl}morpholin-3-yl)acetic acid
• IUPAC Traditional name: (4-{[4-(imidazol-1-yl)phenyl]methyl}morpholin-3-yl)acetic acid
• Synonyms: {4-[4-(1H-imidazol-1-yl)benzyl]-3-morpholinyl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.583815
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5063345
• LogD (pH = 7.4): -0.9270501
• Log P: -0.8735817
• Molar Refractivity: 92.0778 cm^3
• Polarizability: 32.30344 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.68
• LOG S: -4.05
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 5