3-ethyl-1-{2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetyl}piperidine-3-carboxylic acid

• ChemBase ID: 709410
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: C1(C(=O)O)(CN(C(=O)Cc2ccc(N3C(=O)NCC3)cc2)CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)C(=O)Cc1ccc(cc1)N1CCNC1=O)C(=O)O
• InChI: InChI=1S/C19H25N3O4/c1-2-19(17(24)25)8-3-10-21(13-19)16(23)12-14-4-6-15(7-5-14)22-11-9-20-18(22)26/h4-7H,2-3,8-13H2,1H3,(H,20,26)(H,24,25)
• InChIKey: YRFOSZWMACJPFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-{2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetyl}piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-ethyl-1-{2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetyl}piperidine-3-carboxylic acid
• Synonyms: 3-ethyl-1-{[4-(2-oxo-1-imidazolidinyl)phenyl]acetyl}-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3262296
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.10135185
• LogD (pH = 7.4): -1.6423559
• Log P: 1.3013867
• Molar Refractivity: 95.8944 cm^3
• Polarizability: 36.90622 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.82
• LOG S: -2.52
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 5