2-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]benzonitrile

• ChemBase ID: 688644
• Molecular Formular: C17H17N3
• Molecular Mass: 263.33698
• Monoisotopic Mass: 263.14224756
• SMILES: n1c(c2c(C#N)cccc2)ccc(CN2CCCC2)c1
• Canonical SMILES: N#Cc1ccccc1c1ccc(cn1)CN1CCCC1
• InChI: InChI=1S/C17H17N3/c18-11-15-5-1-2-6-16(15)17-8-7-14(12-19-17)13-20-9-3-4-10-20/h1-2,5-8,12H,3-4,9-10,13H2
• InChIKey: XREYEAXUVVWAJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]benzonitrile
• IUPAC Traditional name: 2-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]benzonitrile
• Synonyms: 2-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.22249296
• LogD (pH = 7.4): 1.3579367
• Log P: 2.9919395
• Molar Refractivity: 80.4706 cm^3
• Polarizability: 32.304665 Å^3
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.86
• LOG S: -1.97
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 3