ethyl 2-[(butan-2-yl)(pyridin-3-ylmethyl)amino]acetate

• ChemBase ID: 832826
• Molecular Formular: C14H22N2O2
• Molecular Mass: 250.33668
• Monoisotopic Mass: 250.16812795
• SMILES: N(CC(=O)OCC)(Cc1cnccc1)C(CC)C
• Canonical SMILES: CCOC(=O)CN(C(CC)C)Cc1cccnc1
• InChI: InChI=1S/C14H22N2O2/c1-4-12(3)16(11-14(17)18-5-2)10-13-7-6-8-15-9-13/h6-9,12H,4-5,10-11H2,1-3H3
• InChIKey: CACRQAOZNCHASF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(butan-2-yl)(pyridin-3-ylmethyl)amino]acetate
• IUPAC Traditional name: ethyl 2-[(pyridin-3-ylmethyl)(sec-butyl)amino]acetate
• Synonyms: ethyl [sec-butyl(pyridin-3-ylmethyl)amino]acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8031802
• LogD (pH = 7.4): 1.9037305
• Log P: 1.9735608
• Molar Refractivity: 71.7375 cm^3
• Polarizability: 28.289583 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.43
• LOG S: -0.8
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 8