5-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyridine-2-carbonitrile

• ChemBase ID: 341029
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: N#Cc1ncc(OC(CN2CCCC2)CCC=C)cc1
• Canonical SMILES: C=CCCC(Oc1ccc(nc1)C#N)CN1CCCC1
• InChI: InChI=1S/C16H21N3O/c1-2-3-6-16(13-19-9-4-5-10-19)20-15-8-7-14(11-17)18-12-15/h2,7-8,12,16H,1,3-6,9-10,13H2
• InChIKey: XRECIFJADLPEDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyridine-2-carbonitrile
• IUPAC Traditional name: 5-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyridine-2-carbonitrile
• Synonyms: 5-{[1-(pyrrolidin-1-ylmethyl)pent-4-en-1-yl]oxy}pyridine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.46739805
• LogD (pH = 7.4): 1.06702
• Log P: 2.7885375
• Molar Refractivity: 79.4629 cm^3
• Polarizability: 30.919125 Å^3
• Polar Surface Area: 49.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.18
• LOG S: -3.15
• Polar Surface Area: 49.15 Å^2
• Rotatable Bonds: 7