2-ethoxy-5-{2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl}benzoic acid

• ChemBase ID: 764066
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: c1(nc(c2cc(C(=O)O)c(cc2)OCC)ccn1)N1CCC(CC1)CO
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N1CCC(CC1)CO
• InChI: InChI=1S/C19H23N3O4/c1-2-26-17-4-3-14(11-15(17)18(24)25)16-5-8-20-19(21-16)22-9-6-13(12-23)7-10-22/h3-5,8,11,13,23H,2,6-7,9-10,12H2,1H3,(H,24,25)
• InChIKey: ZCNYONMZYBCGRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.326284
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.6052687
• LogD (pH = 7.4): -0.8363623
• Log P: 1.7491081
• Molar Refractivity: 98.8714 cm^3
• Polarizability: 38.254025 Å^3
• Polar Surface Area: 95.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.7
• LOG S: -4.11
• Polar Surface Area: 95.78 Å^2
• Rotatable Bonds: 6