6-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-2-carbonitrile

• ChemBase ID: 673048
• Molecular Formular: C17H15F2N3O
• Molecular Mass: 315.3173064
• Monoisotopic Mass: 315.11831856
• SMILES: c1(c(cc(cc1F)Oc1nc(C#N)ccc1)F)CN1CCCC1
• Canonical SMILES: N#Cc1cccc(n1)Oc1cc(F)c(c(c1)F)CN1CCCC1
• InChI: InChI=1S/C17H15F2N3O/c18-15-8-13(23-17-5-3-4-12(10-20)21-17)9-16(19)14(15)11-22-6-1-2-7-22/h3-5,8-9H,1-2,6-7,11H2
• InChIKey: LHAKZGGDCPIPGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-2-carbonitrile
• IUPAC Traditional name: 6-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-2-carbonitrile
• Synonyms: 6-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1650636
• LogD (pH = 7.4): 3.5637274
• Log P: 3.7248628
• Molar Refractivity: 82.3215 cm^3
• Polarizability: 30.961731 Å^3
• Polar Surface Area: 49.15 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: 2.92
• LOG S: -3.25
• Polar Surface Area: 49.15 Å^2
• Rotatable Bonds: 4