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

• ChemBase ID: 684794
• Molecular Formular: C14H23N3O3
• Molecular Mass: 281.35072
• Monoisotopic Mass: 281.17394161
• SMILES: n1c(c[nH]c1CCCC)CN1C(CC(=O)O)COCC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCOCC1CC(=O)O
• InChI: InChI=1S/C14H23N3O3/c1-2-3-4-13-15-8-11(16-13)9-17-5-6-20-10-12(17)7-14(18)19/h8,12H,2-7,9-10H2,1H3,(H,15,16)(H,18,19)
• InChIKey: BZCFUOGVKAHSSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2123299
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8248105
• LogD (pH = 7.4): -1.3658509
• Log P: -0.7862396
• Molar Refractivity: 74.8316 cm^3
• Polarizability: 29.352676 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.07
• LOG S: -3.26
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 7