1-(3,5-difluoro-4-methoxybenzoyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase ID: 788335
• Molecular Formular: C17H19F2NO4
• Molecular Mass: 339.3338664
• Monoisotopic Mass: 339.12821453
• SMILES: N1(C(=O)c2cc(c(c(c2)F)OC)F)CC(C(=O)O)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CCCN(C1)C(=O)c1cc(F)c(c(c1)F)OC)C(=O)O
• InChI: InChI=1S/C17H19F2NO4/c1-3-5-17(16(22)23)6-4-7-20(10-17)15(21)11-8-12(18)14(24-2)13(19)9-11/h3,8-9H,1,4-7,10H2,2H3,(H,22,23)
• InChIKey: WPBHYJIOXFFDAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-difluoro-4-methoxybenzoyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(3,5-difluoro-4-methoxybenzoyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• Synonyms: 3-allyl-1-(3,5-difluoro-4-methoxybenzoyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7293625
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9987055
• LogD (pH = 7.4): -0.52425563
• Log P: 2.7691526
• Molar Refractivity: 83.8008 cm^3
• Polarizability: 31.309046 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: 2.71
• LOG S: -3.99
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5