5-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-hydroxypiperidin-4-yl]-N-(2-methylpropyl)-1-benzofuran-2-carboxamide

• ChemBase ID: 372606
• Molecular Formular: C25H28N4O3S
• Molecular Mass: 464.57982
• Monoisotopic Mass: 464.18821178
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3cc4c(nsn4)cc3)CC1)O)cc2)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C25H28N4O3S/c1-16(2)14-26-24(30)23-13-18-12-19(4-6-22(18)32-23)25(31)7-9-29(10-8-25)15-17-3-5-20-21(11-17)28-33-27-20/h3-6,11-13,16,31H,7-10,14-15H2,1-2H3,(H,26,30)
• InChIKey: GIESTIZEVHYXBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-hydroxypiperidin-4-yl]-N-(2-methylpropyl)-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 5-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-hydroxypiperidin-4-yl]-N-(2-methylpropyl)-1-benzofuran-2-carboxamide
• Synonyms: 5-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-hydroxy-4-piperidinyl]-N-isobutyl-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.814174
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1890135
• LogD (pH = 7.4): 2.9089022
• Log P: 3.422317
• Molar Refractivity: 129.7475 cm^3
• Polarizability: 51.427265 Å^3
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.51
• LOG S: -5.83
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 5