2-methoxy-5-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}benzoic acid

• ChemBase ID: 559038
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CCN(c2ccncc2)CC1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C18H21N3O3/c1-24-17-3-2-14(12-16(17)18(22)23)13-20-8-10-21(11-9-20)15-4-6-19-7-5-15/h2-7,12H,8-11,13H2,1H3,(H,22,23)
• InChIKey: WZKUROFJTLVKSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}benzoic acid
• IUPAC Traditional name: 2-methoxy-5-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}benzoic acid
• Synonyms: 2-methoxy-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2232852
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.99095017
• LogD (pH = 7.4): 0.45013437
• Log P: 0.5627394
• Molar Refractivity: 92.7118 cm^3
• Polarizability: 35.008694 Å^3
• Polar Surface Area: 65.9 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: 1.59
• LOG S: -2.94
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 5