3-{1-[(5-ethylpyridin-2-yl)methyl]piperidin-2-yl}propanoic acid

• ChemBase ID: 340068
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: N1(Cc2ncc(cc2)CC)C(CCC(=O)O)CCCC1
• Canonical SMILES: CCc1ccc(nc1)CN1CCCCC1CCC(=O)O
• InChI: InChI=1S/C16H24N2O2/c1-2-13-6-7-14(17-11-13)12-18-10-4-3-5-15(18)8-9-16(19)20/h6-7,11,15H,2-5,8-10,12H2,1H3,(H,19,20)
• InChIKey: JQAKKRHAZFYRGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(5-ethylpyridin-2-yl)methyl]piperidin-2-yl}propanoic acid
• IUPAC Traditional name: 3-{1-[(5-ethylpyridin-2-yl)methyl]piperidin-2-yl}propanoic acid
• Synonyms: 3-{1-[(5-ethylpyridin-2-yl)methyl]piperidin-2-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9084315
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.07953704
• LogD (pH = 7.4): -0.10174171
• Log P: -0.074213035
• Molar Refractivity: 78.915 cm^3
• Polarizability: 30.912748 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.0
• LOG S: -3.69
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 6