4-{[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperazine-2-carboxylic acid

• ChemBase ID: 562519
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(n2c(nc1c1ccc(cc1)OC)cccc2)CN1CC(C(=O)O)NCC1
• Canonical SMILES: COc1ccc(cc1)c1nc2n(c1CN1CCNC(C1)C(=O)O)cccc2
• InChI: InChI=1S/C20H22N4O3/c1-27-15-7-5-14(6-8-15)19-17(24-10-3-2-4-18(24)22-19)13-23-11-9-21-16(12-23)20(25)26/h2-8,10,16,21H,9,11-13H2,1H3,(H,25,26)
• InChIKey: NTOVWFWFURJUOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperazine-2-carboxylic acid
• IUPAC Traditional name: 4-{[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperazine-2-carboxylic acid
• Synonyms: 4-{[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.79156053
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1276252
• LogD (pH = 7.4): -0.8643926
• Log P: -0.86883396
• Molar Refractivity: 102.1693 cm^3
• Polarizability: 40.63143 Å^3
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.88
• LOG S: -5.55
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 5