ethyl 1-(1H-imidazol-4-ylmethyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase ID: 335594
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: n1c(c[nH]c1)CN1CCC(C(=O)OCC)(CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1c[nH]cn1
• InChI: InChI=1S/C20H27N3O3/c1-2-25-19(24)20(10-13-26-18-6-4-3-5-7-18)8-11-23(12-9-20)15-17-14-21-16-22-17/h3-7,14,16H,2,8-13,15H2,1H3,(H,21,22)
• InChIKey: BVFZSKSXKMRZLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(1H-imidazol-4-ylmethyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(1H-imidazol-4-ylmethyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
• Synonyms: ethyl 1-(1H-imidazol-4-ylmethyl)-4-(2-phenoxyethyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 1.0055976
• LogD (pH = 7.4): 2.2092776
• Log P: 2.3515131
• Molar Refractivity: 100.2235 cm^3
• Polarizability: 39.232063 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 12.908646
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.68
• LOG S: -2.88
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5