3-fluoro-5-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]benzonitrile

• ChemBase ID: 430876
• Molecular Formular: C20H18F2N2O2
• Molecular Mass: 356.3659264
• Monoisotopic Mass: 356.13363427
• SMILES: N1(C(=O)c2cc(C#N)cc(c2)F)CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)N1CCCC(C1)COc1ccc(cc1)F
• InChI: InChI=1S/C20H18F2N2O2/c21-17-3-5-19(6-4-17)26-13-14-2-1-7-24(12-14)20(25)16-8-15(11-23)9-18(22)10-16/h3-6,8-10,14H,1-2,7,12-13H2
• InChIKey: DUFPTMRVNYXULL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-5-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]benzonitrile
• IUPAC Traditional name: 3-fluoro-5-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]benzonitrile
• Synonyms: 3-fluoro-5-({3-[(4-fluorophenoxy)methyl]-1-piperidinyl}carbonyl)benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.567107
• LogD (pH = 7.4): 3.567107
• Log P: 3.567107
• Molar Refractivity: 93.7876 cm^3
• Polarizability: 34.96144 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.73
• LOG S: -4.39
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 4