2-ethoxy-5-[2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]benzoic acid

• ChemBase ID: 392651
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: c1(nc(c2cc(C(=O)O)c(cc2)OCC)ccn1)N1CCC(CC1)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N1CCC(CC1)O
• InChI: InChI=1S/C18H21N3O4/c1-2-25-16-4-3-12(11-14(16)17(23)24)15-5-8-19-18(20-15)21-9-6-13(22)7-10-21/h3-5,8,11,13,22H,2,6-7,9-10H2,1H3,(H,23,24)
• InChIKey: XWVPGRVQBHQKMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-5-[2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]benzoic acid
• IUPAC Traditional name: 2-ethoxy-5-[2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]benzoic acid
• Synonyms: 2-ethoxy-5-[2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3257
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.14464791
• LogD (pH = 7.4): -1.2969826
• Log P: 1.2890947
• Molar Refractivity: 94.0534 cm^3
• Polarizability: 36.41542 Å^3
• Polar Surface Area: 95.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.42
• LOG S: -3.77
• Polar Surface Area: 95.78 Å^2
• Rotatable Bonds: 5