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

• ChemBase ID: 601251
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: C1(n2cncc2)(C(=O)O)CCN(C(=O)CC2C=CCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1cncc1)CC1C=CCC1
• InChI: InChI=1S/C16H21N3O3/c20-14(11-13-3-1-2-4-13)18-8-5-16(6-9-18,15(21)22)19-10-7-17-12-19/h1,3,7,10,12-13H,2,4-6,8-9,11H2,(H,21,22)
• InChIKey: DKRYDPPSIRJLQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7114968
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.30181158
• LogD (pH = 7.4): -1.019183
• Log P: -0.2760507
• Molar Refractivity: 82.0491 cm^3
• Polarizability: 31.141945 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: 1.15
• LOG S: -2.4
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4