2-({methyl[2-(2-oxopiperidin-1-yl)ethyl]amino}methyl)benzonitrile

• ChemBase ID: 685082
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: N1(C(=O)CCCC1)CCN(Cc1c(C#N)cccc1)C
• Canonical SMILES: N#Cc1ccccc1CN(CCN1CCCCC1=O)C
• InChI: InChI=1S/C16H21N3O/c1-18(10-11-19-9-5-4-8-16(19)20)13-15-7-3-2-6-14(15)12-17/h2-3,6-7H,4-5,8-11,13H2,1H3
• InChIKey: BZKCDJAUPKQQOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({methyl[2-(2-oxopiperidin-1-yl)ethyl]amino}methyl)benzonitrile
• IUPAC Traditional name: 2-({methyl[2-(2-oxopiperidin-1-yl)ethyl]amino}methyl)benzonitrile
• Synonyms: 2-({methyl[2-(2-oxopiperidin-1-yl)ethyl]amino}methyl)benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.39695317
• LogD (pH = 7.4): 1.5962725
• Log P: 1.6878493
• Molar Refractivity: 80.1089 cm^3
• Polarizability: 30.736235 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: 1.77
• LOG S: -2.96
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 5