1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

• ChemBase ID: 764010
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: c1(n(ccn1)CC)CN1CCC(C(=O)O)(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)Cc1nccn1CC)C(=O)O
• InChI: InChI=1S/C19H25N3O4/c1-3-22-13-10-20-17(22)14-21-11-8-19(9-12-21,18(23)24)26-16-7-5-4-6-15(16)25-2/h4-7,10,13H,3,8-9,11-12,14H2,1-2H3,(H,23,24)
• InChIKey: OKSOEJSOLGZVHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(1-ethylimidazol-2-yl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• Synonyms: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9576771
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5077147
• LogD (pH = 7.4): -0.989637
• Log P: -0.5143815
• Molar Refractivity: 97.0996 cm^3
• Polarizability: 37.75441 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.12
• LOG S: -5.7
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 7