2-ethoxy-5-[2-(3-hydroxy-3-methylpiperidin-1-yl)pyrimidin-4-yl]benzoic acid

• ChemBase ID: 768542
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: c1(nc(c2cc(C(=O)O)c(cc2)OCC)ccn1)N1CC(O)(CCC1)C
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N1CCCC(C1)(C)O
• InChI: InChI=1S/C19H23N3O4/c1-3-26-16-6-5-13(11-14(16)17(23)24)15-7-9-20-18(21-15)22-10-4-8-19(2,25)12-22/h5-7,9,11,25H,3-4,8,10,12H2,1-2H3,(H,23,24)
• InChIKey: BIBDASKRQGRSEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-5-[2-(3-hydroxy-3-methylpiperidin-1-yl)pyrimidin-4-yl]benzoic acid
• IUPAC Traditional name: 2-ethoxy-5-[2-(3-hydroxy-3-methylpiperidin-1-yl)pyrimidin-4-yl]benzoic acid
• Synonyms: 2-ethoxy-5-[2-(3-hydroxy-3-methylpiperidin-1-yl)pyrimidin-4-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 95.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.3159606
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.8823096
• LogD (pH = 7.4): -0.5593134
• Log P: 2.0364952
• Molar Refractivity: 98.4708 cm^3
• Polarizability: 38.25397 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 95.78 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 2
• Log P: 2.84
• LOG S: -4.23