1-(2-aminopyrimidin-4-yl)-4-phenoxypiperidine-4-carboxylic acid

• ChemBase ID: 336170
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: n1c(N2CCC(C(=O)O)(CC2)Oc2ccccc2)ccnc1N
• Canonical SMILES: Nc1nccc(n1)N1CCC(CC1)(Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C16H18N4O3/c17-15-18-9-6-13(19-15)20-10-7-16(8-11-20,14(21)22)23-12-4-2-1-3-5-12/h1-6,9H,7-8,10-11H2,(H,21,22)(H2,17,18,19)
• InChIKey: ZMEYOGYIFAJKOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminopyrimidin-4-yl)-4-phenoxypiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-aminopyrimidin-4-yl)-4-phenoxypiperidine-4-carboxylic acid
• Synonyms: 1-(2-aminopyrimidin-4-yl)-4-phenoxypiperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3995304
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.2562899
• LogD (pH = 7.4): -0.07785358
• Log P: 0.26562497
• Molar Refractivity: 86.2194 cm^3
• Polarizability: 31.956005 Å^3
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.64
• LOG S: -2.5
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 4