N'-cyclooctyl-N-[4-(pyridin-2-yl)butyl]butanediamide

• ChemBase ID: 638376
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: C(=O)(NC1CCCCCCC1)CCC(=O)NCCCCc1ncccc1
• Canonical SMILES: O=C(CCC(=O)NC1CCCCCCC1)NCCCCc1ccccn1
• InChI: InChI=1S/C21H33N3O2/c25-20(23-17-9-7-11-18-10-6-8-16-22-18)14-15-21(26)24-19-12-4-2-1-3-5-13-19/h6,8,10,16,19H,1-5,7,9,11-15,17H2,(H,23,25)(H,24,26)
• InChIKey: JQMPEZQMZYVKFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-cyclooctyl-N-[4-(pyridin-2-yl)butyl]butanediamide
• IUPAC Traditional name: N'-cyclooctyl-N-[4-(pyridin-2-yl)butyl]succinamide
• Synonyms: N-cyclooctyl-N'-(4-pyridin-2-ylbutyl)succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574126
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3492937
• LogD (pH = 7.4): 2.67539
• Log P: 2.681907
• Molar Refractivity: 103.1799 cm^3
• Polarizability: 40.505272 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.22
• LOG S: -3.27
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 9