3-fluoro-5-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]benzonitrile

• ChemBase ID: 498909
• Molecular Formular: C19H18FN3O2
• Molecular Mass: 339.3635232
• Monoisotopic Mass: 339.13830505
• SMILES: N1(C(=O)c2cc(C#N)cc(c2)F)CC(OCc2cnccc2)CCC1
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C19H18FN3O2/c20-17-8-15(10-21)7-16(9-17)19(24)23-6-2-4-18(12-23)25-13-14-3-1-5-22-11-14/h1,3,5,7-9,11,18H,2,4,6,12-13H2
• InChIKey: IGDUQWLDXDYFLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-5-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]benzonitrile
• IUPAC Traditional name: 3-fluoro-5-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]benzonitrile
• Synonyms: 3-fluoro-5-{[3-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1352777
• LogD (pH = 7.4): 2.1946008
• Log P: 2.195426
• Molar Refractivity: 91.5782 cm^3
• Polarizability: 34.381756 Å^3
• Polar Surface Area: 66.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.74
• LOG S: -1.27
• Polar Surface Area: 66.22 Å^2
• Rotatable Bonds: 4