4-(2-methylphenoxy)-1-(2-oxo-2,3-dihydro-1H-imidazole-4-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 568096
• Molecular Formular: C17H19N3O5
• Molecular Mass: 345.34986
• Monoisotopic Mass: 345.13247072
• SMILES: c1(C(=O)N2CCC(C(=O)O)(Oc3c(C)cccc3)CC2)[nH]c(=O)[nH]c1
• Canonical SMILES: O=c1[nH]cc([nH]1)C(=O)N1CCC(CC1)(Oc1ccccc1C)C(=O)O
• InChI: InChI=1S/C17H19N3O5/c1-11-4-2-3-5-13(11)25-17(15(22)23)6-8-20(9-7-17)14(21)12-10-18-16(24)19-12/h2-5,10H,6-9H2,1H3,(H,22,23)(H2,18,19,24)
• InChIKey: ATXFEZFYQOMMHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylphenoxy)-1-(2-oxo-2,3-dihydro-1H-imidazole-4-carbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(2-methylphenoxy)-1-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperidine-4-carboxylic acid
• Synonyms: 4-(2-methylphenoxy)-1-[(2-oxo-2,3-dihydro-1H-imidazol-4-yl)carbonyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.672312
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0537395
• LogD (pH = 7.4): -2.5520153
• Log P: 0.7719239
• Molar Refractivity: 88.4153 cm^3
• Polarizability: 33.658825 Å^3
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.12
• LOG S: -3.53
• Polar Surface Area: 115.49 Å^2
• Rotatable Bonds: 4