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

• ChemBase ID: 532848
• Molecular Formular: C19H23N3O4S
• Molecular Mass: 389.46862
• Monoisotopic Mass: 389.14092723
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1ccc(cc1)CN)N1CCN(CC1)C
• Canonical SMILES: NCc1ccc(cc1)c1cc(cc(c1)S(=O)(=O)N1CCN(CC1)C)C(=O)O
• InChI: InChI=1S/C19H23N3O4S/c1-21-6-8-22(9-7-21)27(25,26)18-11-16(10-17(12-18)19(23)24)15-4-2-14(13-20)3-5-15/h2-5,10-12H,6-9,13,20H2,1H3,(H,23,24)
• InChIKey: LBKQFVXSXOZHCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(aminomethyl)phenyl]-5-[(4-methylpiperazin-1-yl)sulfonyl]benzoic acid
• IUPAC Traditional name: 3-[4-(aminomethyl)phenyl]-5-(4-methylpiperazin-1-ylsulfonyl)benzoic acid
• Synonyms: 4'-(aminomethyl)-5-[(4-methylpiperazin-1-yl)sulfonyl]biphenyl-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5726361
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5916388
• LogD (pH = 7.4): -0.9790582
• Log P: -0.97605115
• Molar Refractivity: 104.9252 cm^3
• Polarizability: 42.23571 Å^3
• Polar Surface Area: 103.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.39
• LOG S: -4.08
• Polar Surface Area: 103.94 Å^2
• Rotatable Bonds: 4