4-(4-fluorophenoxy)-1-(2-methylpyrimidine-5-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 686241
• Molecular Formular: C18H18FN3O4
• Molecular Mass: 359.3516232
• Monoisotopic Mass: 359.12813429
• SMILES: C(=O)(N1CCC(C(=O)O)(CC1)Oc1ccc(F)cc1)c1cnc(nc1)C
• Canonical SMILES: Fc1ccc(cc1)OC1(CCN(CC1)C(=O)c1cnc(nc1)C)C(=O)O
• InChI: InChI=1S/C18H18FN3O4/c1-12-20-10-13(11-21-12)16(23)22-8-6-18(7-9-22,17(24)25)26-15-4-2-14(19)3-5-15/h2-5,10-11H,6-9H2,1H3,(H,24,25)
• InChIKey: GSALVPYIILIVSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenoxy)-1-(2-methylpyrimidine-5-carbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(4-fluorophenoxy)-1-(2-methylpyrimidine-5-carbonyl)piperidine-4-carboxylic acid
• Synonyms: 4-(4-fluorophenoxy)-1-[(2-methylpyrimidin-5-yl)carbonyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0978055
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2421433
• LogD (pH = 7.4): -2.3728278
• Log P: 1.142335
• Molar Refractivity: 90.5435 cm^3
• Polarizability: 34.048306 Å^3
• Polar Surface Area: 92.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.49
• LOG S: -2.24
• Polar Surface Area: 92.62 Å^2
• Rotatable Bonds: 4