4-{2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidin-1-yl}-4-oxobutane-1-sulfonamide

• ChemBase ID: 468367
• Molecular Formular: C15H26N4O3S
• Molecular Mass: 342.45694
• Monoisotopic Mass: 342.17256171
• SMILES: S(=O)(=O)(N)CCCC(=O)N1C(CCc2n(ccn2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1nccn1C)CCCS(=O)(=O)N
• InChI: InChI=1S/C15H26N4O3S/c1-18-11-9-17-14(18)8-7-13-5-2-3-10-19(13)15(20)6-4-12-23(16,21)22/h9,11,13H,2-8,10,12H2,1H3,(H2,16,21,22)
• InChIKey: WSXMIWNNNXCSBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidin-1-yl}-4-oxobutane-1-sulfonamide
• IUPAC Traditional name: 4-{2-[2-(1-methylimidazol-2-yl)ethyl]piperidin-1-yl}-4-oxobutane-1-sulfonamide
• Synonyms: 4-{2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1-piperidinyl}-4-oxo-1-butanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.700949
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1337935
• LogD (pH = 7.4): -0.4388922
• Log P: -0.40034077
• Molar Refractivity: 88.403 cm^3
• Polarizability: 35.009197 Å^3
• Polar Surface Area: 98.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.34
• LOG S: -2.72
• Polar Surface Area: 98.29 Å^2
• Rotatable Bonds: 7