4-{[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl}benzoic acid

• ChemBase ID: 595766
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: n1c(N2CCN(Cc3ccc(C(=O)O)cc3)CC2)nccc1OC
• Canonical SMILES: COc1ccnc(n1)N1CCN(CC1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H20N4O3/c1-24-15-6-7-18-17(19-15)21-10-8-20(9-11-21)12-13-2-4-14(5-3-13)16(22)23/h2-7H,8-12H2,1H3,(H,22,23)
• InChIKey: ZMKKEHJALGHLBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8703845
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.14544217
• LogD (pH = 7.4): -0.37941158
• Log P: -0.14918326
• Molar Refractivity: 91.7925 cm^3
• Polarizability: 34.139973 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.02
• LOG S: -1.61
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 5