2-(4-methyl-1,4-diazepan-1-yl)-N-[3-(pyridin-3-yl)propyl]acetamide

• ChemBase ID: 838061
• Molecular Formular: C16H26N4O
• Molecular Mass: 290.40384
• Monoisotopic Mass: 290.21066147
• SMILES: N1(CC(=O)NCCCc2cnccc2)CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)CC(=O)NCCCc1cccnc1
• InChI: InChI=1S/C16H26N4O/c1-19-9-4-10-20(12-11-19)14-16(21)18-8-3-6-15-5-2-7-17-13-15/h2,5,7,13H,3-4,6,8-12,14H2,1H3,(H,18,21)
• InChIKey: VNEVIAUNCTUQPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1,4-diazepan-1-yl)-N-[3-(pyridin-3-yl)propyl]acetamide
• IUPAC Traditional name: 2-(4-methyl-1,4-diazepan-1-yl)-N-[3-(pyridin-3-yl)propyl]acetamide
• Synonyms: 2-(4-methyl-1,4-diazepan-1-yl)-N-(3-pyridin-3-ylpropyl)acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 0.1
• LOG S: -1.41
• Polar Surface Area: 48.47 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.614086
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8659656
• LogD (pH = 7.4): -1.0346787
• Log P: 0.2319961
• Molar Refractivity: 85.5188 cm^3
• Polarizability: 33.219254 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6