3-ethyl-1-(4-methoxypyrimidin-2-yl)piperidine-3-carboxylic acid

• ChemBase ID: 640601
• Molecular Formular: C13H19N3O3
• Molecular Mass: 265.30826
• Monoisotopic Mass: 265.14264148
• SMILES: c1(nc(ccn1)OC)N1CC(C(=O)O)(CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)c1nccc(n1)OC)C(=O)O
• InChI: InChI=1S/C13H19N3O3/c1-3-13(11(17)18)6-4-8-16(9-13)12-14-7-5-10(15-12)19-2/h5,7H,3-4,6,8-9H2,1-2H3,(H,17,18)
• InChIKey: XNZFIRRNJDWOPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-(4-methoxypyrimidin-2-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-ethyl-1-(4-methoxypyrimidin-2-yl)piperidine-3-carboxylic acid
• Synonyms: 3-ethyl-1-(4-methoxy-2-pyrimidinyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7214851
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.79722226
• LogD (pH = 7.4): -0.73765683
• Log P: 1.4901664
• Molar Refractivity: 71.2035 cm^3
• Polarizability: 26.769691 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.0
• LOG S: -3.3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 4