1-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-3-propylpiperidine-3-carboxylic acid

• ChemBase ID: 762723
• Molecular Formular: C16H23N3O4
• Molecular Mass: 321.37152
• Monoisotopic Mass: 321.16885623
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CC(C(=O)O)(CCC1)CCC
• Canonical SMILES: CCCC1(CCCN(C1)C(=O)Cc1cnc([nH]c1=O)C)C(=O)O
• InChI: InChI=1S/C16H23N3O4/c1-3-5-16(15(22)23)6-4-7-19(10-16)13(20)8-12-9-17-11(2)18-14(12)21/h9H,3-8,10H2,1-2H3,(H,22,23)(H,17,18,21)
• InChIKey: SRPSGBQOFUALHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-3-propylpiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[2-(2-methyl-4-oxo-3H-pyrimidin-5-yl)acetyl]-3-propylpiperidine-3-carboxylic acid
• Synonyms: 1-[(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-3-propylpiperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.211143
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.983304
• LogD (pH = 7.4): -2.7063665
• Log P: 0.3253727
• Molar Refractivity: 83.5197 cm^3
• Polarizability: 32.234253 Å^3
• Polar Surface Area: 99.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.95
• LOG S: -2.35
• Polar Surface Area: 103.36 Å^2
• Rotatable Bonds: 5