2-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine-1-carbonyl}thiophene-3-sulfonamide

• ChemBase ID: 694023
• Molecular Formular: C15H20N4O3S2
• Molecular Mass: 368.4743
• Monoisotopic Mass: 368.09768252
• SMILES: c1(c(S(=O)(=O)N)ccs1)C(=O)N1CC(Cn2c(ncc2)C)CCC1
• Canonical SMILES: O=C(c1sccc1S(=O)(=O)N)N1CCCC(C1)Cn1ccnc1C
• InChI: InChI=1S/C15H20N4O3S2/c1-11-17-5-7-18(11)9-12-3-2-6-19(10-12)15(20)14-13(4-8-23-14)24(16,21)22/h4-5,7-8,12H,2-3,6,9-10H2,1H3,(H2,16,21,22)
• InChIKey: MADGZIDUGWHLIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine-1-carbonyl}thiophene-3-sulfonamide
• IUPAC Traditional name: 2-{3-[(2-methylimidazol-1-yl)methyl]piperidine-1-carbonyl}thiophene-3-sulfonamide
• Synonyms: 2-({3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-piperidinyl}carbonyl)-3-thiophenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.000824
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.68228054
• LogD (pH = 7.4): 0.07656733
• Log P: 0.21411781
• Molar Refractivity: 92.51 cm^3
• Polarizability: 35.738705 Å^3
• Polar Surface Area: 98.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.76
• LOG S: -2.55
• Polar Surface Area: 98.29 Å^2
• Rotatable Bonds: 4