2-(2-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]methyl}phenoxy)acetic acid

• ChemBase ID: 406740
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: N1(c2cc(nc(c2)C)C)CCN(Cc2c(OCC(=O)O)cccc2)CC1
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C20H25N3O3/c1-15-11-18(12-16(2)21-15)23-9-7-22(8-10-23)13-17-5-3-4-6-19(17)26-14-20(24)25/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,24,25)
• InChIKey: GNIIOOJYCFXMLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]methyl}phenoxy)acetic acid
• IUPAC Traditional name: 2-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]methyl}phenoxyacetic acid
• Synonyms: (2-{[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]methyl}phenoxy)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.615529
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.91358
• LogD (pH = 7.4): -0.41973722
• Log P: -0.2396337
• Molar Refractivity: 100.7232 cm^3
• Polarizability: 38.562973 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.36
• LOG S: -5.88
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6