2-ethoxy-5-{2-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl}benzoic acid

• ChemBase ID: 823282
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: c1(nc(c2cc(C(=O)O)c(cc2)OCC)ccn1)N1CC(CO)CCC1
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N1CCCC(C1)CO
• InChI: InChI=1S/C19H23N3O4/c1-2-26-17-6-5-14(10-15(17)18(24)25)16-7-8-20-19(21-16)22-9-3-4-13(11-22)12-23/h5-8,10,13,23H,2-4,9,11-12H2,1H3,(H,24,25)
• InChIKey: NNCCTBFDALLMSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-5-{2-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl}benzoic acid
• IUPAC Traditional name: 2-ethoxy-5-{2-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl}benzoic acid
• Synonyms: 2-ethoxy-5-{2-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3250813
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.64678425
• LogD (pH = 7.4): -0.7948459
• Log P: 1.7918718
• Molar Refractivity: 98.7726 cm^3
• Polarizability: 38.254017 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: 2.66
• LOG S: -4.08
• Polar Surface Area: 95.78 Å^2
• Rotatable Bonds: 6