3-[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 318683
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: N1(CC(c2cc(C(=O)O)ccc2)CCC1)Cc1cncnc1
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)Cc1cncnc1
• InChI: InChI=1S/C17H19N3O2/c21-17(22)15-4-1-3-14(7-15)16-5-2-6-20(11-16)10-13-8-18-12-19-9-13/h1,3-4,7-9,12,16H,2,5-6,10-11H2,(H,21,22)
• InChIKey: AMZBHAGEQZVBSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 3-[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]benzoic acid
• Synonyms: 3-[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.766064
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7326696
• LogD (pH = 7.4): -0.75000274
• Log P: -0.7288501
• Molar Refractivity: 85.2298 cm^3
• Polarizability: 32.220642 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.38
• LOG S: -2.55
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4