4-({4-[6-(propan-2-yl)pyridin-2-yl]piperazin-1-yl}methyl)benzoic acid

• ChemBase ID: 475529
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: n1c(N2CCN(Cc3ccc(C(=O)O)cc3)CC2)cccc1C(C)C
• Canonical SMILES: CC(c1cccc(n1)N1CCN(CC1)Cc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C20H25N3O2/c1-15(2)18-4-3-5-19(21-18)23-12-10-22(11-13-23)14-16-6-8-17(9-7-16)20(24)25/h3-9,15H,10-14H2,1-2H3,(H,24,25)
• InChIKey: OLJBUHZMBCBDMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-[6-(propan-2-yl)pyridin-2-yl]piperazin-1-yl}methyl)benzoic acid
• IUPAC Traditional name: 4-{[4-(6-isopropylpyridin-2-yl)piperazin-1-yl]methyl}benzoic acid
• Synonyms: 4-{[4-(6-isopropylpyridin-2-yl)piperazin-1-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6736014
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0365633
• LogD (pH = 7.4): 1.2614242
• Log P: 1.3220758
• Molar Refractivity: 100.355 cm^3
• Polarizability: 37.93474 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.27
• LOG S: -2.76
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5