3-({[(1-ethylpyrrolidin-3-yl)methyl](methyl)amino}methyl)benzonitrile

• ChemBase ID: 848678
• Molecular Formular: C16H23N3
• Molecular Mass: 257.37392
• Monoisotopic Mass: 257.18919775
• SMILES: N#Cc1cc(CN(CC2CN(CC2)CC)C)ccc1
• Canonical SMILES: CCN1CCC(C1)CN(Cc1cccc(c1)C#N)C
• InChI: InChI=1S/C16H23N3/c1-3-19-8-7-16(13-19)12-18(2)11-15-6-4-5-14(9-15)10-17/h4-6,9,16H,3,7-8,11-13H2,1-2H3
• InChIKey: KNKACNWLBAHMOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(1-ethylpyrrolidin-3-yl)methyl](methyl)amino}methyl)benzonitrile
• IUPAC Traditional name: 3-({[(1-ethylpyrrolidin-3-yl)methyl](methyl)amino}methyl)benzonitrile
• Synonyms: 3-{[[(1-ethylpyrrolidin-3-yl)methyl](methyl)amino]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.2523901
• LogD (pH = 7.4): -0.7542536
• Log P: 2.2119417
• Molar Refractivity: 80.6402 cm^3
• Polarizability: 31.09013 Å^3
• Polar Surface Area: 30.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.38
• LOG S: -2.37
• Polar Surface Area: 30.27 Å^2
• Rotatable Bonds: 5