ethyl 2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]acetate

• ChemBase ID: 722784
• Molecular Formular: C14H21N3O2
• Molecular Mass: 263.33544
• Monoisotopic Mass: 263.16337693
• SMILES: N1(c2ncccc2C)CCN(CC(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)CN1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C14H21N3O2/c1-3-19-13(18)11-16-7-9-17(10-8-16)14-12(2)5-4-6-15-14/h4-6H,3,7-11H2,1-2H3
• InChIKey: ITWHMSAAOQPCRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]acetate
• IUPAC Traditional name: ethyl 2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]acetate
• Synonyms: ethyl [4-(3-methylpyridin-2-yl)piperazin-1-yl]acetate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 2.19
• LOG S: -1.98
• Polar Surface Area: 45.67 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.93595153
• LogD (pH = 7.4): 1.772843
• Log P: 1.799301
• Molar Refractivity: 75.3368 cm^3
• Polarizability: 28.632019 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5