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

• ChemBase ID: 497706
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: C1(C(=O)OCC)(CN(Cc2n(ccn2)CC)CCC1)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1nccn1CC)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H31N3O3/c1-4-25-13-11-23-20(25)16-24-12-7-10-22(17-24,21(26)28-5-2)15-18-8-6-9-19(14-18)27-3/h6,8-9,11,13-14H,4-5,7,10,12,15-17H2,1-3H3
• InChIKey: QRLBNTRWGGBHSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2849596
• LogD (pH = 7.4): 2.816806
• Log P: 3.158259
• Molar Refractivity: 109.9336 cm^3
• Polarizability: 42.83101 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.73
• LOG S: -2.86
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5