4-(1H-imidazol-1-yl)-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidine-4-carboxylic acid

• ChemBase ID: 628506
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: C1(n2cncc2)(C(=O)O)CCN(C/C(=C/c2ccccc2)/C)CC1
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C19H23N3O2/c1-16(13-17-5-3-2-4-6-17)14-21-10-7-19(8-11-21,18(23)24)22-12-9-20-15-22/h2-6,9,12-13,15H,7-8,10-11,14H2,1H3,(H,23,24)/b16-13+
• InChIKey: QHVHDDWNIAIUED-DTQAZKPQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-yl)-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(imidazol-1-yl)-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidine-4-carboxylic acid
• Synonyms: 4-(1H-imidazol-1-yl)-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.365139
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.73438996
• LogD (pH = 7.4): -0.20983042
• Log P: -0.21602713
• Molar Refractivity: 94.6982 cm^3
• Polarizability: 36.29032 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.8
• LOG S: -6.03
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5