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

• ChemBase ID: 853526
• Molecular Formular: C18H16FN3O3
• Molecular Mass: 341.3363432
• Monoisotopic Mass: 341.11756961
• SMILES: C1(C(=O)O)(Oc2c(F)cccc2)CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)(Oc1ccccc1F)C(=O)O
• InChI: InChI=1S/C18H16FN3O3/c19-14-5-1-2-6-15(14)25-18(17(23)24)7-10-22(11-8-18)16-13(12-20)4-3-9-21-16/h1-6,9H,7-8,10-11H2,(H,23,24)
• InChIKey: MJRATAOAZKEATI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5417833
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.21814375
• LogD (pH = 7.4): -0.6746153
• Log P: 2.2165618
• Molar Refractivity: 88.6898 cm^3
• Polarizability: 33.242508 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: 2.34
• LOG S: -3.56
• Polar Surface Area: 86.45 Å^2
• Rotatable Bonds: 4