N-({1-[(2-aminopyridin-3-yl)methyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide

• ChemBase ID: 452415
• Molecular Formular: C16H22N4O2S2
• Molecular Mass: 366.50148
• Monoisotopic Mass: 366.11841796
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(Cc2c(nccc2)N)CCC1
• Canonical SMILES: Nc1ncccc1CN1CCCC(C1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C16H22N4O2S2/c17-16-14(5-1-7-18-16)12-20-8-2-4-13(11-20)10-19-24(21,22)15-6-3-9-23-15/h1,3,5-7,9,13,19H,2,4,8,10-12H2,(H2,17,18)
• InChIKey: WYEAWFVDVSPHAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-aminopyridin-3-yl)methyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• IUPAC Traditional name: N-({1-[(2-aminopyridin-3-yl)methyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• Synonyms: N-({1-[(2-aminopyridin-3-yl)methyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.8171215
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.42892978
• LogD (pH = 7.4): 1.2154915
• Log P: 1.3898473
• Molar Refractivity: 97.0182 cm^3
• Polarizability: 37.833294 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.23
• LOG S: -1.92
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5