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

• ChemBase ID: 703526
• Molecular Formular: C26H29N3O3
• Molecular Mass: 431.52676
• Monoisotopic Mass: 431.2208918
• SMILES: C1(CN(C(=O)Cn2c(ncc2)c2ccccc2)CCC1)(C(=O)OCC)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)Cn1ccnc1c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C26H29N3O3/c1-2-32-25(31)26(18-21-10-5-3-6-11-21)14-9-16-29(20-26)23(30)19-28-17-15-27-24(28)22-12-7-4-8-13-22/h3-8,10-13,15,17H,2,9,14,16,18-20H2,1H3
• InChIKey: RRMWMCULZZZDQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5253646
• LogD (pH = 7.4): 4.069038
• Log P: 4.087722
• Molar Refractivity: 133.6539 cm^3
• Polarizability: 48.50543 Å^3
• Polar Surface Area: 64.43 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: 4.98
• LOG S: -5.14
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 6