3-fluoro-5-[4-(2-methoxyphenoxy)piperidine-1-carbonyl]benzonitrile

• ChemBase ID: 577067
• Molecular Formular: C20H19FN2O3
• Molecular Mass: 354.3748632
• Monoisotopic Mass: 354.1379707
• SMILES: C(=O)(c1cc(C#N)cc(c1)F)N1CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)N1CCC(CC1)Oc1ccccc1OC
• InChI: InChI=1S/C20H19FN2O3/c1-25-18-4-2-3-5-19(18)26-17-6-8-23(9-7-17)20(24)15-10-14(13-22)11-16(21)12-15/h2-5,10-12,17H,6-9H2,1H3
• InChIKey: ZFPGVUKYSLGXRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-5-[4-(2-methoxyphenoxy)piperidine-1-carbonyl]benzonitrile
• IUPAC Traditional name: 3-fluoro-5-[4-(2-methoxyphenoxy)piperidine-1-carbonyl]benzonitrile
• Synonyms: 3-fluoro-5-{[4-(2-methoxyphenoxy)-1-piperidinyl]carbonyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7645762
• LogD (pH = 7.4): 2.7645762
• Log P: 2.7645762
• Molar Refractivity: 95.3152 cm^3
• Polarizability: 35.948875 Å^3
• Polar Surface Area: 62.56 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: 2.08
• LOG S: -3.83
• Polar Surface Area: 62.56 Å^2
• Rotatable Bonds: 4