2-[2-(3-methoxypiperidin-1-yl)-4-(morpholin-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid

• ChemBase ID: 560700
• Molecular Formular: C18H28N4O4
• Molecular Mass: 364.43932
• Monoisotopic Mass: 364.2110554
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N1CC(OC)CCC1)N1CCOCC1
• Canonical SMILES: COC1CCCN(C1)c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C18H28N4O4/c1-18(2,16(23)24)14-11-19-17(22-6-4-5-13(12-22)25-3)20-15(14)21-7-9-26-10-8-21/h11,13H,4-10,12H2,1-3H3,(H,23,24)
• InChIKey: HJPYYUNFDOTKLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-methoxypiperidin-1-yl)-4-(morpholin-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid
• IUPAC Traditional name: 2-[2-(3-methoxypiperidin-1-yl)-4-(morpholin-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid
• Synonyms: 2-[2-(3-methoxypiperidin-1-yl)-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7080617
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.7780629
• LogD (pH = 7.4): 0.0048635714
• Log P: 0.8065713
• Molar Refractivity: 99.5513 cm^3
• Polarizability: 37.1018 Å^3
• Polar Surface Area: 88.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.07
• LOG S: -2.38
• Polar Surface Area: 88.02 Å^2
• Rotatable Bonds: 5