3-{[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]methyl}benzoic acid

• ChemBase ID: 645894
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: n1c(nccc1C1CCN(Cc2cc(C(=O)O)ccc2)CC1)N
• Canonical SMILES: Nc1nccc(n1)C1CCN(CC1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C17H20N4O2/c18-17-19-7-4-15(20-17)13-5-8-21(9-6-13)11-12-2-1-3-14(10-12)16(22)23/h1-4,7,10,13H,5-6,8-9,11H2,(H,22,23)(H2,18,19,20)
• InChIKey: HZRCZPRAXFEUCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]methyl}benzoic acid
• IUPAC Traditional name: 3-{[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]methyl}benzoic acid
• Synonyms: 3-{[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.351119
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.83743864
• LogD (pH = 7.4): -0.8452338
• Log P: -0.8301323
• Molar Refractivity: 89.5553 cm^3
• Polarizability: 33.36586 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.08
• LOG S: -2.4
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 4