1-(2,6-dimethylpyridin-3-yl)-3-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]urea

• ChemBase ID: 558341
• Molecular Formular: C16H26N4O3S
• Molecular Mass: 354.46764
• Monoisotopic Mass: 354.17256171
• SMILES: S(=O)(=O)(N1C(CCNC(=O)Nc2c(nc(cc2)C)C)CCCC1)C
• Canonical SMILES: O=C(Nc1ccc(nc1C)C)NCCC1CCCCN1S(=O)(=O)C
• InChI: InChI=1S/C16H26N4O3S/c1-12-7-8-15(13(2)18-12)19-16(21)17-10-9-14-6-4-5-11-20(14)24(3,22)23/h7-8,14H,4-6,9-11H2,1-3H3,(H2,17,19,21)
• InChIKey: MOHLBBFFMQSDAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dimethylpyridin-3-yl)-3-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]urea
• IUPAC Traditional name: 1-(2,6-dimethylpyridin-3-yl)-3-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]urea
• Synonyms: N-(2,6-dimethylpyridin-3-yl)-N'-{2-[1-(methylsulfonyl)piperidin-2-yl]ethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.68271
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.61046505
• LogD (pH = 7.4): -0.15386653
• Log P: -0.14317477
• Molar Refractivity: 94.0894 cm^3
• Polarizability: 36.496075 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.93
• LOG S: -3.43
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 4