1-[4-(3-carboxy-4-ethoxyphenyl)pyrimidin-2-yl]piperidine-4-carboxylic acid

• ChemBase ID: 757713
• Molecular Formular: C19H21N3O5
• Molecular Mass: 371.38714
• Monoisotopic Mass: 371.14812079
• SMILES: c1(nc(c2cc(C(=O)O)c(cc2)OCC)ccn1)N1CCC(C(=O)O)CC1
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C19H21N3O5/c1-2-27-16-4-3-13(11-14(16)18(25)26)15-5-8-20-19(21-15)22-9-6-12(7-10-22)17(23)24/h3-5,8,11-12H,2,6-7,9-10H2,1H3,(H,23,24)(H,25,26)
• InChIKey: YXXGKVLWRKMBBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-carboxy-4-ethoxyphenyl)pyrimidin-2-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[4-(3-carboxy-4-ethoxyphenyl)pyrimidin-2-yl]piperidine-4-carboxylic acid
• Synonyms: 1-[4-(3-carboxy-4-ethoxyphenyl)pyrimidin-2-yl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1078787
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.6144309
• LogD (pH = 7.4): -3.6815767
• Log P: 1.8387494
• Molar Refractivity: 98.711 cm^3
• Polarizability: 38.17308 Å^3
• Polar Surface Area: 112.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.86
• LOG S: -3.96
• Polar Surface Area: 112.85 Å^2
• Rotatable Bonds: 6