1-[(5-ethylpyridin-2-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase ID: 748187
• Molecular Formular: C17H26N2O3
• Molecular Mass: 306.39994
• Monoisotopic Mass: 306.1943427
• SMILES: C1(C(=O)O)(CN(Cc2ncc(cc2)CC)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1ccc(cn1)CC)C(=O)O
• InChI: InChI=1S/C17H26N2O3/c1-3-14-5-6-15(18-11-14)12-19-9-4-7-17(13-19,16(20)21)8-10-22-2/h5-6,11H,3-4,7-10,12-13H2,1-2H3,(H,20,21)
• InChIKey: LCUNVEVNGPHZAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-ethylpyridin-2-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(5-ethylpyridin-2-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• Synonyms: 1-[(5-ethyl-2-pyridinyl)methyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3141253
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.55287385
• LogD (pH = 7.4): -0.58959764
• Log P: -0.5524032
• Molar Refractivity: 85.5736 cm^3
• Polarizability: 33.452187 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.51
• LOG S: -3.49
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 7