N-(butan-2-yl)-N-(pyridin-4-ylmethyl)butanamide

• ChemBase ID: 825332
• Molecular Formular: C14H22N2O
• Molecular Mass: 234.33728
• Monoisotopic Mass: 234.17321333
• SMILES: N(C(=O)CCC)(Cc1ccncc1)C(CC)C
• Canonical SMILES: CCCC(=O)N(C(CC)C)Cc1ccncc1
• InChI: InChI=1S/C14H22N2O/c1-4-6-14(17)16(12(3)5-2)11-13-7-9-15-10-8-13/h7-10,12H,4-6,11H2,1-3H3
• InChIKey: AXFVGSDHETTXAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-N-(pyridin-4-ylmethyl)butanamide
• IUPAC Traditional name: N-(pyridin-4-ylmethyl)-N-(sec-butyl)butanamide
• Synonyms: N-(sec-butyl)-N-(pyridin-4-ylmethyl)butanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2552733
• LogD (pH = 7.4): 2.3632548
• Log P: 2.3648744
• Molar Refractivity: 69.6343 cm^3
• Polarizability: 27.21092 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.89
• LOG S: -1.23
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 6