1-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 735704
• Molecular Formular: C23H24N6OS
• Molecular Mass: 432.54126
• Monoisotopic Mass: 432.17323042
• SMILES: n1(c(ncc1)C)c1ccc(NC(=O)C2CN(Cc3cc4c(nsn4)cc3)CCC2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccc2c(c1)nsn2)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C23H24N6OS/c1-16-24-10-12-29(16)20-7-5-19(6-8-20)25-23(30)18-3-2-11-28(15-18)14-17-4-9-21-22(13-17)27-31-26-21/h4-10,12-13,18H,2-3,11,14-15H2,1H3,(H,25,30)
• InChIKey: JSGACFNCXINNLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[4-(2-methylimidazol-1-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.355863
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.11226819
• LogD (pH = 7.4): 2.697774
• Log P: 3.6078207
• Molar Refractivity: 133.9774 cm^3
• Polarizability: 48.11981 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.15
• LOG S: -5.17
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5