3-ethyl-1-(3-fluoropyridin-4-yl)piperidine-3-carboxylic acid

• ChemBase ID: 781327
• Molecular Formular: C13H17FN2O2
• Molecular Mass: 252.2846832
• Monoisotopic Mass: 252.12740601
• SMILES: C1(CN(c2c(F)cncc2)CCC1)(C(=O)O)CC
• Canonical SMILES: CCC1(CCCN(C1)c1ccncc1F)C(=O)O
• InChI: InChI=1S/C13H17FN2O2/c1-2-13(12(17)18)5-3-7-16(9-13)11-4-6-15-8-10(11)14/h4,6,8H,2-3,5,7,9H2,1H3,(H,17,18)
• InChIKey: RYXVGRNUCYNMFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-(3-fluoropyridin-4-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-ethyl-1-(3-fluoropyridin-4-yl)piperidine-3-carboxylic acid
• Synonyms: 3-ethyl-1-(3-fluoro-4-pyridinyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0051148
• LogD (pH = 7.4): 0.0056123217
• Log P: 1.0566175
• Molar Refractivity: 65.876 cm^3
• Polarizability: 24.807571 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.0107183

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.21
• LOG S: -2.53
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3