2-(2-{[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methyl}phenoxy)acetic acid

• ChemBase ID: 348132
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: C(=O)(N1CCN(Cc2c(OCC(=O)O)cccc2)CC1)c1[nH]ccc1
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCN(CC1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C18H21N3O4/c22-17(23)13-25-16-6-2-1-4-14(16)12-20-8-10-21(11-9-20)18(24)15-5-3-7-19-15/h1-7,19H,8-13H2,(H,22,23)
• InChIKey: VWJOLEYYPIVGFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methyl}phenoxy)acetic acid
• IUPAC Traditional name: 2-{[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methyl}phenoxyacetic acid
• Synonyms: (2-{[4-(1H-pyrrol-2-ylcarbonyl)piperazin-1-yl]methyl}phenoxy)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6149445
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3271492
• LogD (pH = 7.4): -2.0727887
• Log P: -1.304031
• Molar Refractivity: 92.7766 cm^3
• Polarizability: 35.372303 Å^3
• Polar Surface Area: 85.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.83
• LOG S: -2.31
• Polar Surface Area: 85.87 Å^2
• Rotatable Bonds: 6