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

• ChemBase ID: 529340
• Molecular Formular: C17H27N3OS
• Molecular Mass: 321.48078
• Monoisotopic Mass: 321.1874835
• SMILES: c1(N2CCCCCCC2)c(CNC(=O)CCSC)cccn1
• Canonical SMILES: CSCCC(=O)NCc1cccnc1N1CCCCCCC1
• InChI: InChI=1S/C17H27N3OS/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: MLKSBEIYSPKMIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.674712
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5023515
• LogD (pH = 7.4): 3.1759243
• Log P: 3.2003365
• Molar Refractivity: 94.9856 cm^3
• Polarizability: 36.202854 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.42
• LOG S: -4.48
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5