4-({2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)benzonitrile

• ChemBase ID: 711266
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: N1(Cc2ccc(C#N)cc2)C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: N#Cc1ccc(cc1)CN1CCCCC1CCN1CCCC1=O
• InChI: InChI=1S/C19H25N3O/c20-14-16-6-8-17(9-7-16)15-22-11-2-1-4-18(22)10-13-21-12-3-5-19(21)23/h6-9,18H,1-5,10-13,15H2
• InChIKey: GOKXIJPBWSJYEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)benzonitrile
• IUPAC Traditional name: 4-({2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)benzonitrile
• Synonyms: 4-({2-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinyl}methyl)benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.77682877
• LogD (pH = 7.4): 0.9422605
• Log P: 2.2133734
• Molar Refractivity: 92.1855 cm^3
• Polarizability: 35.53437 Å^3
• Polar Surface Area: 47.34 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: 1.83
• LOG S: -3.3
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 5