3-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]benzoic acid

• ChemBase ID: 497292
• Molecular Formular: C16H17N3O3
• Molecular Mass: 299.32448
• Monoisotopic Mass: 299.12699142
• SMILES: n1c(N2CC(O)CCC2)ccnc1c1cc(C(=O)O)ccc1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C16H17N3O3/c20-13-5-2-8-19(10-13)14-6-7-17-15(18-14)11-3-1-4-12(9-11)16(21)22/h1,3-4,6-7,9,13,20H,2,5,8,10H2,(H,21,22)
• InChIKey: WLDBNANHHIHOEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]benzoic acid
• IUPAC Traditional name: 3-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]benzoic acid
• Synonyms: 3-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]benzoic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.48
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 2
• Log P: 1.29

JChem

• Molar Refractivity: 93.6352 cm^3
• Polarizability: 31.381685 Å^3
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.8181472
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7928544
• LogD (pH = 7.4): -0.625755
• Log P: 0.9720211