N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-1-benzofuran-2-sulfonamide

• ChemBase ID: 488790
• Molecular Formular: C19H21N3O3S
• Molecular Mass: 371.45334
• Monoisotopic Mass: 371.13036255
• SMILES: S(=O)(=O)(c1oc2c(c1)cccc2)NC1CN(Cc2ncccc2)CCC1
• Canonical SMILES: O=S(=O)(c1cc2c(o1)cccc2)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C19H21N3O3S/c23-26(24,19-12-15-6-1-2-9-18(15)25-19)21-17-8-5-11-22(14-17)13-16-7-3-4-10-20-16/h1-4,6-7,9-10,12,17,21H,5,8,11,13-14H2
• InChIKey: SHGRTZYUJPUYHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-1-benzofuran-2-sulfonamide
• IUPAC Traditional name: N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-1-benzofuran-2-sulfonamide
• Synonyms: N-[1-(2-pyridinylmethyl)-3-piperidinyl]-1-benzofuran-2-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9470334
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7047956
• LogD (pH = 7.4): 2.01997
• Log P: 2.1238487
• Molar Refractivity: 98.3708 cm^3
• Polarizability: 40.531754 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.69
• LOG S: -1.04
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4