ethyl 1-(1H-imidazol-2-ylmethyl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate

• ChemBase ID: 782740
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: C1(C(=O)OCC)(CN(Cc2ncc[nH]2)CCC1)C/C=C/c1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1ncc[nH]1)C/C=C/c1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-2-26-20(25)21(11-6-10-18-8-4-3-5-9-18)12-7-15-24(17-21)16-19-22-13-14-23-19/h3-6,8-10,13-14H,2,7,11-12,15-17H2,1H3,(H,22,23)/b10-6+
• InChIKey: CKEILCDWWWGNPV-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(1H-imidazol-2-ylmethyl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(1H-imidazol-2-ylmethyl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• Synonyms: ethyl 1-(1H-imidazol-2-ylmethyl)-3-[(2E)-3-phenyl-2-propen-1-yl]-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618479
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6737479
• LogD (pH = 7.4): 3.0862489
• Log P: 3.3453617
• Molar Refractivity: 104.1437 cm^3
• Polarizability: 40.233788 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.87
• LOG S: -3.82
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6