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

• ChemBase ID: 434459
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: C(=O)(N1CC(C(=O)O)(CCC1)CCC)c1c(nccc1)OCC
• Canonical SMILES: CCCC1(CCCN(C1)C(=O)c1cccnc1OCC)C(=O)O
• InChI: InChI=1S/C17H24N2O4/c1-3-8-17(16(21)22)9-6-11-19(12-17)15(20)13-7-5-10-18-14(13)23-4-2/h5,7,10H,3-4,6,8-9,11-12H2,1-2H3,(H,21,22)
• InChIKey: VHGJSAHBJUKYPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxypyridine-3-carbonyl)-3-propylpiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-ethoxypyridine-3-carbonyl)-3-propylpiperidine-3-carboxylic acid
• Synonyms: 1-[(2-ethoxypyridin-3-yl)carbonyl]-3-propylpiperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8023005
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.81468314
• LogD (pH = 7.4): -0.7431026
• Log P: 2.5213299
• Molar Refractivity: 86.2291 cm^3
• Polarizability: 33.02877 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.4
• LOG S: -3.59
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 6