2-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}benzonitrile

• ChemBase ID: 338253
• Molecular Formular: C19H21N3O
• Molecular Mass: 307.38954
• Monoisotopic Mass: 307.16846231
• SMILES: N1(Cc2c(C#N)cccc2)CC(OCc2ncccc2)CCC1
• Canonical SMILES: N#Cc1ccccc1CN1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C19H21N3O/c20-12-16-6-1-2-7-17(16)13-22-11-5-9-19(14-22)23-15-18-8-3-4-10-21-18/h1-4,6-8,10,19H,5,9,11,13-15H2
• InChIKey: MXVDXAIGLXXAOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}benzonitrile
• IUPAC Traditional name: 2-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}benzonitrile
• Synonyms: 2-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.5398622
• Log P: 2.7776003
• Molar Refractivity: 90.5105 cm^3
• Polarizability: 35.23937 Å^3
• Polar Surface Area: 49.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0106201

供应商提供(Chembridge)

• Log P: 1.91
• LOG S: -1.03
• Polar Surface Area: 49.15 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0