N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]pyridine-3-sulfonamide

• ChemBase ID: 507135
• Molecular Formular: C17H18N4O2S2
• Molecular Mass: 374.48042
• Monoisotopic Mass: 374.08711784
• SMILES: S(=O)(=O)(NC1CN(c2nc3c(s2)cccc3)CCC1)c1cnccc1
• Canonical SMILES: O=S(=O)(c1cccnc1)NC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C17H18N4O2S2/c22-25(23,14-6-3-9-18-11-14)20-13-5-4-10-21(12-13)17-19-15-7-1-2-8-16(15)24-17/h1-3,6-9,11,13,20H,4-5,10,12H2
• InChIKey: GPFMYHQGFFUHSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]pyridine-3-sulfonamide
• IUPAC Traditional name: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]pyridine-3-sulfonamide
• Synonyms: N-[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]-3-pyridinesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.452828
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.784569
• LogD (pH = 7.4): 2.7816892
• Log P: 2.7850854
• Molar Refractivity: 97.2285 cm^3
• Polarizability: 39.20622 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.16
• LOG S: -3.77
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 3