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

• ChemBase ID: 670507
• Molecular Formular: C17H27N3O2
• Molecular Mass: 305.41518
• Monoisotopic Mass: 305.21032712
• SMILES: c1(N2CCCCCCC2)c(CNC(=O)CCOC)cccn1
• Canonical SMILES: COCCC(=O)NCc1cccnc1N1CCCCCCC1
• InChI: InChI=1S/C17H27N3O2/c1-22-13-9-16(21)19-14-15-8-7-10-18-17(15)20-11-5-3-2-4-6-12-20/h7-8,10H,2-6,9,11-14H2,1H3,(H,19,21)
• InChIKey: VHWXXGWGSZOELD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.589264
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5070995
• LogD (pH = 7.4): 2.1806722
• Log P: 2.2050846
• Molar Refractivity: 89.0572 cm^3
• Polarizability: 33.835785 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.65
• LOG S: -3.34
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5