N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-2-(2-oxopyrrolidin-1-yl)acetamide

• ChemBase ID: 655396
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: c1(N2CCCCCCC2)c(CNC(=O)CN2C(=O)CCC2)cccn1
• Canonical SMILES: O=C(CN1CCCC1=O)NCc1cccnc1N1CCCCCCC1
• InChI: InChI=1S/C19H28N4O2/c24-17(15-23-13-7-9-18(23)25)21-14-16-8-6-10-20-19(16)22-11-4-2-1-3-5-12-22/h6,8,10H,1-5,7,9,11-15H2,(H,21,24)
• InChIKey: JBZRLBGSRIVGGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-2-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC Traditional name: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-2-(2-oxopyrrolidin-1-yl)acetamide
• Synonyms: N-{[2-(1-azocanyl)-3-pyridinyl]methyl}-2-(2-oxo-1-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Log P: 1.4875891
• Molar Refractivity: 98.4999 cm^3
• Polarizability: 37.313847 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.278982
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7896074
• LogD (pH = 7.4): 1.463177

供应商提供(Chembridge)

• Log P: 2.49
• LOG S: -2.68
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1