3-(3-methanesulfonamidopropanamido)-4-(2-methylpiperidin-1-yl)benzamide

• ChemBase ID: 780363
• Molecular Formular: C17H26N4O4S
• Molecular Mass: 382.47774
• Monoisotopic Mass: 382.16747633
• SMILES: S(=O)(=O)(NCCC(=O)Nc1c(N2C(C)CCCC2)ccc(C(=O)N)c1)C
• Canonical SMILES: O=C(Nc1cc(ccc1N1CCCCC1C)C(=O)N)CCNS(=O)(=O)C
• InChI: InChI=1S/C17H26N4O4S/c1-12-5-3-4-10-21(12)15-7-6-13(17(18)23)11-14(15)20-16(22)8-9-19-26(2,24)25/h6-7,11-12,19H,3-5,8-10H2,1-2H3,(H2,18,23)(H,20,22)
• InChIKey: OVAIJSRPPIOFMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methanesulfonamidopropanamido)-4-(2-methylpiperidin-1-yl)benzamide
• IUPAC Traditional name: 3-(3-methanesulfonamidopropanamido)-4-(2-methylpiperidin-1-yl)benzamide
• Synonyms: 4-(2-methylpiperidin-1-yl)-3-({3-[(methylsulfonyl)amino]propanoyl}amino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.214199
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.062311552
• LogD (pH = 7.4): 0.0632777
• Log P: 0.0633498
• Molar Refractivity: 102.0927 cm^3
• Polarizability: 38.569046 Å^3
• Polar Surface Area: 121.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.39
• LOG S: -3.17
• Polar Surface Area: 121.6 Å^2
• Rotatable Bonds: 6