1-(5-fluoro-2-methoxybenzoyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase ID: 369475
• Molecular Formular: C17H22FNO5
• Molecular Mass: 339.3586832
• Monoisotopic Mass: 339.14820103
• SMILES: C(=O)(c1c(ccc(c1)F)OC)N1CC(C(=O)O)(CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)c1cc(F)ccc1OC)C(=O)O
• InChI: InChI=1S/C17H22FNO5/c1-23-9-7-17(16(21)22)6-3-8-19(11-17)15(20)13-10-12(18)4-5-14(13)24-2/h4-5,10H,3,6-9,11H2,1-2H3,(H,21,22)
• InChIKey: GIOSGJVFMQSTMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-fluoro-2-methoxybenzoyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(5-fluoro-2-methoxybenzoyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• Synonyms: 1-(5-fluoro-2-methoxybenzoyl)-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9765198
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.16027753
• LogD (pH = 7.4): -1.4800662
• Log P: 1.6923178
• Molar Refractivity: 85.6192 cm^3
• Polarizability: 32.531303 Å^3
• Polar Surface Area: 76.07 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: 1.24
• LOG S: -2.73
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6