N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)propane-1-sulfonamide

• ChemBase ID: 405148
• Molecular Formular: C18H25N5O2S
• Molecular Mass: 375.4884
• Monoisotopic Mass: 375.17289607
• SMILES: S(=O)(=O)(NCc1c(N2CCN(c3ncccc3)CC2)nccc1)CCC
• Canonical SMILES: CCCS(=O)(=O)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C18H25N5O2S/c1-2-14-26(24,25)21-15-16-6-5-9-20-18(16)23-12-10-22(11-13-23)17-7-3-4-8-19-17/h3-9,21H,2,10-15H2,1H3
• InChIKey: QRDOXJOYXQORAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)propane-1-sulfonamide
• IUPAC Traditional name: N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)propane-1-sulfonamide
• Synonyms: N-({2-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridinyl}methyl)-1-propanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.694162
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.50147986
• LogD (pH = 7.4): 1.979368
• Log P: 2.0442731
• Molar Refractivity: 104.263 cm^3
• Polarizability: 39.728157 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.48
• LOG S: -4.85
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4