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

• ChemBase ID: 515365
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: N1(Cc2c(OCC(=O)O)cccc2)CCN(Cc2ncccc2C)CC1
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C20H25N3O3/c1-16-5-4-8-21-18(16)14-23-11-9-22(10-12-23)13-17-6-2-3-7-19(17)26-15-20(24)25/h2-8H,9-15H2,1H3,(H,24,25)
• InChIKey: WYWDIXQOUMGQQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4624434
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.54857224
• LogD (pH = 7.4): -0.7325352
• Log P: -0.5358572
• Molar Refractivity: 100.1733 cm^3
• Polarizability: 39.02538 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.54
• LOG S: -3.02
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 7