N-({1-[2-(2-phenyl-1H-imidazol-1-yl)acetyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide

• ChemBase ID: 558393
• Molecular Formular: C21H24N4O3S2
• Molecular Mass: 444.57026
• Monoisotopic Mass: 444.12898265
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)Cn2c(ncc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNS(=O)(=O)c1cccs1)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C21H24N4O3S2/c26-19(16-25-12-10-22-21(25)18-7-2-1-3-8-18)24-11-4-6-17(15-24)14-23-30(27,28)20-9-5-13-29-20/h1-3,5,7-10,12-13,17,23H,4,6,11,14-16H2
• InChIKey: CBKBUVCOICZBPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(2-phenyl-1H-imidazol-1-yl)acetyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• IUPAC Traditional name: N-({1-[2-(2-phenylimidazol-1-yl)acetyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• Synonyms: N-({1-[2-(2-phenyl-1H-imidazol-1-yl)acetyl]-3-piperidinyl}methyl)-2-thiophenesulfonamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 8.799359
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7472489
• LogD (pH = 7.4): 2.2760787
• Log P: 2.3097997
• Molar Refractivity: 126.2718 cm^3
• Polarizability: 46.188217 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.48
• LOG S: -5.29
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6