ethyl 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-(2-phenylethyl)piperidine-3-carboxylate

• ChemBase ID: 336465
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: C1(C(=O)OCC)(CN(Cc2n(ccn2)CC)CCC1)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1nccn1CC)CCc1ccccc1
• InChI: InChI=1S/C22H31N3O2/c1-3-25-16-14-23-20(25)17-24-15-8-12-22(18-24,21(26)27-4-2)13-11-19-9-6-5-7-10-19/h5-7,9-10,14,16H,3-4,8,11-13,15,17-18H2,1-2H3
• InChIKey: XYINBBSKEDRJIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-(2-phenylethyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-[(1-ethylimidazol-2-yl)methyl]-3-(2-phenylethyl)piperidine-3-carboxylate
• Synonyms: ethyl 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-(2-phenylethyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8660951
• LogD (pH = 7.4): 3.4068375
• Log P: 3.7604988
• Molar Refractivity: 108.0714 cm^3
• Polarizability: 42.159695 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.19
• LOG S: -3.99
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6