1-[(2E)-hex-2-en-1-yl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 374330
• Molecular Formular: C15H23N3O2
• Molecular Mass: 277.36202
• Monoisotopic Mass: 277.17902699
• SMILES: C1(n2cncc2)(C(=O)O)CCN(CC1)C/C=C/CCC
• Canonical SMILES: CCC/C=C/CN1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C15H23N3O2/c1-2-3-4-5-9-17-10-6-15(7-11-17,14(19)20)18-12-8-16-13-18/h4-5,8,12-13H,2-3,6-7,9-11H2,1H3,(H,19,20)/b5-4+
• InChIKey: WBKJMUASWUKXOZ-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4010112
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2907802
• LogD (pH = 7.4): -0.75832677
• Log P: -0.7695778
• Molar Refractivity: 79.5232 cm^3
• Polarizability: 30.308552 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.39
• LOG S: -5.33
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6