1-[2-(cyclopent-2-en-1-yl)acetyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 352941
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(C(=O)CC2C=CCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1ccnc1C)CC1CCC=C1
• InChI: InChI=1S/C17H23N3O3/c1-13-18-8-11-20(13)17(16(22)23)6-9-19(10-7-17)15(21)12-14-4-2-3-5-14/h2,4,8,11,14H,3,5-7,9-10,12H2,1H3,(H,22,23)
• InChIKey: BAGDLGIZJNYMHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(cyclopent-2-en-1-yl)acetyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[2-(cyclopent-2-en-1-yl)acetyl]-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(cyclopent-2-en-1-ylacetyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7969565
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.644342
• LogD (pH = 7.4): -0.98945034
• Log P: -0.6622843
• Molar Refractivity: 86.4898 cm^3
• Polarizability: 32.90041 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.23
• LOG S: -2.56
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4