2-(4-{[4-(pyridin-3-yl)piperazin-1-yl]methyl}phenoxy)acetic acid

• ChemBase ID: 709248
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: N1(c2cnccc2)CCN(Cc2ccc(OCC(=O)O)cc2)CC1
• Canonical SMILES: OC(=O)COc1ccc(cc1)CN1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C18H21N3O3/c22-18(23)14-24-17-5-3-15(4-6-17)13-20-8-10-21(11-9-20)16-2-1-7-19-12-16/h1-7,12H,8-11,13-14H2,(H,22,23)
• InChIKey: SKWIGYVHTBKWPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[4-(pyridin-3-yl)piperazin-1-yl]methyl}phenoxy)acetic acid
• IUPAC Traditional name: 4-{[4-(pyridin-3-yl)piperazin-1-yl]methyl}phenoxyacetic acid
• Synonyms: {4-[(4-pyridin-3-ylpiperazin-1-yl)methyl]phenoxy}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1881156
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.99969274
• LogD (pH = 7.4): -1.0463024
• Log P: -0.90152466
• Molar Refractivity: 91.5402 cm^3
• Polarizability: 35.039684 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: 1.36
• LOG S: -4.82
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6