4-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}piperazine-2-carboxylic acid

• ChemBase ID: 681383
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN1CC(C(=O)O)NCC1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CCNC(C1)C(=O)O
• InChI: InChI=1S/C16H20N4O3/c1-23-13-4-2-12(3-5-13)20-9-7-18-15(20)11-19-8-6-17-14(10-19)16(21)22/h2-5,7,9,14,17H,6,8,10-11H2,1H3,(H,21,22)
• InChIKey: HMBGOLLMQVCBJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}piperazine-2-carboxylic acid
• IUPAC Traditional name: 4-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}piperazine-2-carboxylic acid
• Synonyms: 4-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}piperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5346999
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.070812
• LogD (pH = 7.4): -1.736111
• Log P: -1.74376
• Molar Refractivity: 94.9246 cm^3
• Polarizability: 33.81475 Å^3
• Polar Surface Area: 79.62 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: 2.11
• LOG S: -5.38
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 5