4-(4-fluorophenoxy)-1-(3-methoxypyrazin-2-yl)piperidine-4-carboxylic acid

• ChemBase ID: 699275
• Molecular Formular: C17H18FN3O4
• Molecular Mass: 347.3409232
• Monoisotopic Mass: 347.12813429
• SMILES: C1(C(=O)O)(CCN(c2c(nccn2)OC)CC1)Oc1ccc(F)cc1
• Canonical SMILES: COc1nccnc1N1CCC(CC1)(Oc1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C17H18FN3O4/c1-24-15-14(19-8-9-20-15)21-10-6-17(7-11-21,16(22)23)25-13-4-2-12(18)3-5-13/h2-5,8-9H,6-7,10-11H2,1H3,(H,22,23)
• InChIKey: NPUJPJOKRUKUAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenoxy)-1-(3-methoxypyrazin-2-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(4-fluorophenoxy)-1-(3-methoxypyrazin-2-yl)piperidine-4-carboxylic acid
• Synonyms: 4-(4-fluorophenoxy)-1-(3-methoxypyrazin-2-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2517924
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.05948573
• LogD (pH = 7.4): -1.2595067
• Log P: 2.0134273
• Molar Refractivity: 87.588 cm^3
• Polarizability: 33.093933 Å^3
• Polar Surface Area: 84.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.04
• LOG S: -3.93
• Polar Surface Area: 84.78 Å^2
• Rotatable Bonds: 5