3-[(4-methylpiperazin-1-yl)sulfonyl]-5-(pyridin-4-yl)benzoic acid

• ChemBase ID: 497332
• Molecular Formular: C17H19N3O4S
• Molecular Mass: 361.41546
• Monoisotopic Mass: 361.1096271
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1ccncc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1cc(cc(c1)c1ccncc1)C(=O)O
• InChI: InChI=1S/C17H19N3O4S/c1-19-6-8-20(9-7-19)25(23,24)16-11-14(10-15(12-16)17(21)22)13-2-4-18-5-3-13/h2-5,10-12H,6-9H2,1H3,(H,21,22)
• InChIKey: QBLXMHUSISLUNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methylpiperazin-1-yl)sulfonyl]-5-(pyridin-4-yl)benzoic acid
• IUPAC Traditional name: 3-(4-methylpiperazin-1-ylsulfonyl)-5-(pyridin-4-yl)benzoic acid
• Synonyms: 3-[(4-methylpiperazin-1-yl)sulfonyl]-5-pyridin-4-ylbenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4759152
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1892505
• LogD (pH = 7.4): -2.1677148
• Log P: -1.2902391
• Molar Refractivity: 94.2949 cm^3
• Polarizability: 37.984734 Å^3
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.13
• LOG S: -3.65
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 3