1-(2-ethoxypyridine-3-carbonyl)-3-ethylpiperidine-3-carboxylic acid

• ChemBase ID: 750102
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: C(=O)(N1CC(C(=O)O)(CCC1)CC)c1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1C(=O)N1CCCC(C1)(CC)C(=O)O
• InChI: InChI=1S/C16H22N2O4/c1-3-16(15(20)21)8-6-10-18(11-16)14(19)12-7-5-9-17-13(12)22-4-2/h5,7,9H,3-4,6,8,10-11H2,1-2H3,(H,20,21)
• InChIKey: WMVBZFMFTNMBIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxypyridine-3-carbonyl)-3-ethylpiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-ethoxypyridine-3-carbonyl)-3-ethylpiperidine-3-carboxylic acid
• Synonyms: 1-[(2-ethoxy-3-pyridinyl)carbonyl]-3-ethyl-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7294922
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.29831886
• LogD (pH = 7.4): -1.2200406
• Log P: 2.076761
• Molar Refractivity: 81.6281 cm^3
• Polarizability: 31.196735 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.86
• LOG S: -3.02
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 5