1-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]piperidine-2-carboxylic acid

• ChemBase ID: 670518
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)c(cc2)C)C(C(=O)O)CCCC1
• Canonical SMILES: OC(=O)C1CCCCN1C(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C17H21N3O4/c1-11-5-6-12(10-14(11)20-9-7-18-17(20)24)15(21)19-8-3-2-4-13(19)16(22)23/h5-6,10,13H,2-4,7-9H2,1H3,(H,18,24)(H,22,23)
• InChIKey: LTHPPSBSMZDYGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]piperidine-2-carboxylic acid
• Synonyms: 1-[4-methyl-3-(2-oxo-1-imidazolidinyl)benzoyl]-2-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5204067
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8267097
• LogD (pH = 7.4): -2.223846
• Log P: 1.1453474
• Molar Refractivity: 87.5262 cm^3
• Polarizability: 32.963493 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.66
• LOG S: -2.36
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 3