4-(4-ethoxypiperidin-1-yl)pyrimidine-5-carboxylic acid

• ChemBase ID: 515429
• Molecular Formular: C12H17N3O3
• Molecular Mass: 251.28168
• Monoisotopic Mass: 251.12699142
• SMILES: c1(c(C(=O)O)cncn1)N1CCC(CC1)OCC
• Canonical SMILES: CCOC1CCN(CC1)c1ncncc1C(=O)O
• InChI: InChI=1S/C12H17N3O3/c1-2-18-9-3-5-15(6-4-9)11-10(12(16)17)7-13-8-14-11/h7-9H,2-6H2,1H3,(H,16,17)
• InChIKey: WXXJUFUCIVWPIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethoxypiperidin-1-yl)pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-(4-ethoxypiperidin-1-yl)pyrimidine-5-carboxylic acid
• Synonyms: 4-(4-ethoxypiperidin-1-yl)pyrimidine-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.467779
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.67918587
• LogD (pH = 7.4): -2.1950457
• Log P: -0.36771327
• Molar Refractivity: 67.9447 cm^3
• Polarizability: 24.928827 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: 0.76
• LOG S: -2.76
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 4