4-(1H-imidazol-1-yl)-1-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperidine-4-carboxylic acid

• ChemBase ID: 404773
• Molecular Formular: C16H22N4O4
• Molecular Mass: 334.37028
• Monoisotopic Mass: 334.1641052
• SMILES: N1(C(C(=O)N2CCC(n3cncc3)(C(=O)O)CC2)C)C(=O)CCC1
• Canonical SMILES: O=C(C(N1CCCC1=O)C)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C16H22N4O4/c1-12(20-7-2-3-13(20)21)14(22)18-8-4-16(5-9-18,15(23)24)19-10-6-17-11-19/h6,10-12H,2-5,7-9H2,1H3,(H,23,24)
• InChIKey: FULOMIVDDDHBDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-yl)-1-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(imidazol-1-yl)-1-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperidine-4-carboxylic acid
• Synonyms: 4-(1H-imidazol-1-yl)-1-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.544358
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.88575
• LogD (pH = 7.4): -2.6016839
• Log P: -1.8628263
• Molar Refractivity: 84.8456 cm^3
• Polarizability: 32.67195 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.63
• LOG S: -2.41
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 4