1-(5-fluoro-2-methoxybenzoyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase ID: 830406
• Molecular Formular: C17H20FNO4
• Molecular Mass: 321.3434032
• Monoisotopic Mass: 321.13763635
• SMILES: C(=O)(c1c(ccc(c1)F)OC)N1CC(C(=O)O)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CCCN(C1)C(=O)c1cc(F)ccc1OC)C(=O)O
• InChI: InChI=1S/C17H20FNO4/c1-3-7-17(16(21)22)8-4-9-19(11-17)15(20)13-10-12(18)5-6-14(13)23-2/h3,5-6,10H,1,4,7-9,11H2,2H3,(H,21,22)
• InChIKey: WBSYCNOWTUWBPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-fluoro-2-methoxybenzoyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(5-fluoro-2-methoxybenzoyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• Synonyms: 3-allyl-1-(5-fluoro-2-methoxybenzoyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.002568
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1194313
• LogD (pH = 7.4): -0.5311462
• Log P: 2.6264508
• Molar Refractivity: 83.5844 cm^3
• Polarizability: 31.53811 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.34
• LOG S: -3.54
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5