3-(azocan-1-yl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]propanamide

• ChemBase ID: 736958
• Molecular Formular: C16H28N4O
• Molecular Mass: 292.41972
• Monoisotopic Mass: 292.22631154
• SMILES: n1c([nH]cc1C)CN(C(=O)CCN1CCCCCCC1)C
• Canonical SMILES: CN(C(=O)CCN1CCCCCCC1)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C16H28N4O/c1-14-12-17-15(18-14)13-19(2)16(21)8-11-20-9-6-4-3-5-7-10-20/h12H,3-11,13H2,1-2H3,(H,17,18)
• InChIKey: PMJRXRPCYVPIJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azocan-1-yl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]propanamide
• IUPAC Traditional name: 3-(azocan-1-yl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]propanamide
• Synonyms: 3-azocan-1-yl-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9996195
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8965158
• LogD (pH = 7.4): -1.5719931
• Log P: 1.0956182
• Molar Refractivity: 85.2176 cm^3
• Polarizability: 33.009644 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.06
• LOG S: -3.1
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5