1-(6-cyanopyridin-2-yl)-4-(4-fluorophenoxy)piperidine-4-carboxylic acid

• ChemBase ID: 470873
• Molecular Formular: C18H16FN3O3
• Molecular Mass: 341.3363432
• Monoisotopic Mass: 341.11756961
• SMILES: C1(C(=O)O)(CCN(c2nc(C#N)ccc2)CC1)Oc1ccc(F)cc1
• Canonical SMILES: N#Cc1cccc(n1)N1CCC(CC1)(Oc1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C18H16FN3O3/c19-13-4-6-15(7-5-13)25-18(17(23)24)8-10-22(11-9-18)16-3-1-2-14(12-20)21-16/h1-7H,8-11H2,(H,23,24)
• InChIKey: CGAACMFPGDSTGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-cyanopyridin-2-yl)-4-(4-fluorophenoxy)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(6-cyanopyridin-2-yl)-4-(4-fluorophenoxy)piperidine-4-carboxylic acid
• Synonyms: 1-(6-cyanopyridin-2-yl)-4-(4-fluorophenoxy)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2191613
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8002722
• LogD (pH = 7.4): -0.26487142
• Log P: 2.80495
• Molar Refractivity: 88.3178 cm^3
• Polarizability: 33.245895 Å^3
• Polar Surface Area: 86.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.29
• LOG S: -3.52
• Polar Surface Area: 86.45 Å^2
• Rotatable Bonds: 4