3-[1-(pyrimidin-2-ylmethyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 561226
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: N1(CC(c2cc(C(=O)O)ccc2)CCC1)Cc1ncccn1
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)Cc1ncccn1
• InChI: InChI=1S/C17H19N3O2/c21-17(22)14-5-1-4-13(10-14)15-6-2-9-20(11-15)12-16-18-7-3-8-19-16/h1,3-5,7-8,10,15H,2,6,9,11-12H2,(H,21,22)
• InChIKey: DYJWJSJIRSBFHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(pyrimidin-2-ylmethyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 3-[1-(pyrimidin-2-ylmethyl)piperidin-3-yl]benzoic acid
• Synonyms: 3-[1-(pyrimidin-2-ylmethyl)piperidin-3-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.767002
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3292953
• LogD (pH = 7.4): -0.71750313
• Log P: -0.33707935
• Molar Refractivity: 84.7405 cm^3
• Polarizability: 32.222286 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: 2.41
• LOG S: -3.43
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4