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

• ChemBase ID: 531602
• Molecular Formular: C17H28N4O3S
• Molecular Mass: 368.49422
• Monoisotopic Mass: 368.18821178
• SMILES: S(=O)(=O)(NCCC(=O)NCc1c(N2CCCCCCC2)nccc1)C
• Canonical SMILES: O=C(CCNS(=O)(=O)C)NCc1cccnc1N1CCCCCCC1
• InChI: InChI=1S/C17H28N4O3S/c1-25(23,24)20-11-9-16(22)19-14-15-8-7-10-18-17(15)21-12-5-3-2-4-6-13-21/h7-8,10,20H,2-6,9,11-14H2,1H3,(H,19,22)
• InChIKey: WGZHQPBVDOQGBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-3-methanesulfonamidopropanamide
• IUPAC Traditional name: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-3-methanesulfonamidopropanamide
• Synonyms: N~1~-[(2-azocan-1-ylpyridin-3-yl)methyl]-N~3~-(methylsulfonyl)-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.219744
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.070975915
• LogD (pH = 7.4): 0.744491
• Log P: 0.7689616
• Molar Refractivity: 99.0083 cm^3
• Polarizability: 38.488644 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.85
• LOG S: -2.61
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 6