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

• ChemBase ID: 459131
• Molecular Formular: C19H23N3O5
• Molecular Mass: 373.40302
• Monoisotopic Mass: 373.16377085
• SMILES: c1(nc(c2cc(C(=O)O)c(cc2)OCC)ccn1)N1CCC(CC1)(O)CO
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N1CCC(CC1)(O)CO
• InChI: InChI=1S/C19H23N3O5/c1-2-27-16-4-3-13(11-14(16)17(24)25)15-5-8-20-18(21-15)22-9-6-19(26,12-23)7-10-22/h3-5,8,11,23,26H,2,6-7,9-10,12H2,1H3,(H,24,25)
• InChIKey: SSQVHPDLZNDRQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 116.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.3256137
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -0.62168837
• LogD (pH = 7.4): -2.063319
• Log P: 0.5228481
• Molar Refractivity: 100.2353 cm^3
• Polarizability: 38.89285 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 116.01 Å^2
• Rotatable Bonds: 6
• H Acceptors: 7
• H Donor: 3
• Log P: 1.82
• LOG S: -3.48