1-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase ID: 314747
• Molecular Formular: C17H25N3O5
• Molecular Mass: 351.3975
• Monoisotopic Mass: 351.17942092
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CC(C(=O)O)(CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)Cc1c(C)nc([nH]c1=O)C)C(=O)O
• InChI: InChI=1S/C17H25N3O5/c1-11-13(15(22)19-12(2)18-11)9-14(21)20-7-4-5-17(10-20,16(23)24)6-8-25-3/h4-10H2,1-3H3,(H,23,24)(H,18,19,22)
• InChIKey: PDLMBIYNAAOOQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• Synonyms: 1-[(2,4-dimethyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.165584
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.0622933
• LogD (pH = 7.4): -3.7732196
• Log P: -0.71067536
• Molar Refractivity: 91.4177 cm^3
• Polarizability: 34.79905 Å^3
• Polar Surface Area: 108.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.11
• LOG S: -3.17
• Polar Surface Area: 112.59 Å^2
• Rotatable Bonds: 6