6-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carbonitrile

• ChemBase ID: 502252
• Molecular Formular: C17H16FN3O
• Molecular Mass: 297.3268432
• Monoisotopic Mass: 297.12774037
• SMILES: N#Cc1cnc(Oc2c(cc(CN3CCCC3)cc2)F)cc1
• Canonical SMILES: N#Cc1ccc(nc1)Oc1ccc(cc1F)CN1CCCC1
• InChI: InChI=1S/C17H16FN3O/c18-15-9-13(12-21-7-1-2-8-21)3-5-16(15)22-17-6-4-14(10-19)11-20-17/h3-6,9,11H,1-2,7-8,12H2
• InChIKey: CXBVSAYFRQXJOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.62806636
• LogD (pH = 7.4): 2.400501
• Log P: 3.1963105
• Molar Refractivity: 82.4771 cm^3
• Polarizability: 31.24898 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: 2.5
• LOG S: -2.76
• Polar Surface Area: 49.15 Å^2
• Rotatable Bonds: 4