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

• ChemBase ID: 786767
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: C1(C(=O)OCC)(CN(Cc2n(ccn2)CC)CCC1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1nccn1CC)Cc1ccccc1
• InChI: InChI=1S/C21H29N3O2/c1-3-24-14-12-22-19(24)16-23-13-8-11-21(17-23,20(25)26-4-2)15-18-9-6-5-7-10-18/h5-7,9-10,12,14H,3-4,8,11,13,15-17H2,1-2H3
• InChIKey: TXAVDMMOIRSBPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3482817
• LogD (pH = 7.4): 2.9184144
• Log P: 3.3159301
• Molar Refractivity: 103.4704 cm^3
• Polarizability: 40.316307 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.81
• LOG S: -2.81
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5