3-{1-[(4-methylpiperazin-1-yl)sulfonyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 688551
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: S(=O)(=O)(N1CC(c2cc(C(=O)O)ccc2)CCC1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C17H25N3O4S/c1-18-8-10-19(11-9-18)25(23,24)20-7-3-6-16(13-20)14-4-2-5-15(12-14)17(21)22/h2,4-5,12,16H,3,6-11,13H2,1H3,(H,21,22)
• InChIKey: QZHKYFBDSFQQAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(4-methylpiperazin-1-yl)sulfonyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-[1-(4-methylpiperazin-1-ylsulfonyl)piperidin-3-yl]benzoic acid
• Synonyms: 3-{1-[(4-methylpiperazin-1-yl)sulfonyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0398855
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.650749
• LogD (pH = 7.4): -2.2866817
• Log P: -1.6603212
• Molar Refractivity: 96.4433 cm^3
• Polarizability: 38.00792 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.45
• LOG S: -2.26
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 2