3-ethyl-1-[5-(propan-2-yl)pyrimidin-4-yl]piperidine-3-carboxylic acid

• ChemBase ID: 393396
• Molecular Formular: C15H23N3O2
• Molecular Mass: 277.36202
• Monoisotopic Mass: 277.17902699
• SMILES: c1(N2CC(C(=O)O)(CCC2)CC)c(C(C)C)cncn1
• Canonical SMILES: CCC1(CCCN(C1)c1ncncc1C(C)C)C(=O)O
• InChI: InChI=1S/C15H23N3O2/c1-4-15(14(19)20)6-5-7-18(9-15)13-12(11(2)3)8-16-10-17-13/h8,10-11H,4-7,9H2,1-3H3,(H,19,20)
• InChIKey: KPCYEVLLMQAAMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-[5-(propan-2-yl)pyrimidin-4-yl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-ethyl-1-(5-isopropylpyrimidin-4-yl)piperidine-3-carboxylic acid
• Synonyms: 3-ethyl-1-(5-isopropyl-4-pyrimidinyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1012745
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8036275
• LogD (pH = 7.4): 0.20820114
• Log P: 2.0745087
• Molar Refractivity: 78.9851 cm^3
• Polarizability: 29.648378 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.44
• LOG S: -2.91
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4