ethyl 3-benzyl-1-[4-(1H-imidazol-1-yl)benzoyl]piperidine-3-carboxylate

• ChemBase ID: 570117
• Molecular Formular: C25H27N3O3
• Molecular Mass: 417.50018
• Monoisotopic Mass: 417.20524174
• SMILES: C1(CN(C(=O)c2ccc(n3cncc3)cc2)CCC1)(C(=O)OCC)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccc(cc1)n1cncc1)Cc1ccccc1
• InChI: InChI=1S/C25H27N3O3/c1-2-31-24(30)25(17-20-7-4-3-5-8-20)13-6-15-27(18-25)23(29)21-9-11-22(12-10-21)28-16-14-26-19-28/h3-5,7-12,14,16,19H,2,6,13,15,17-18H2,1H3
• InChIKey: HSPHTQBRPFYQSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-benzyl-1-[4-(1H-imidazol-1-yl)benzoyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-benzyl-1-[4-(imidazol-1-yl)benzoyl]piperidine-3-carboxylate
• Synonyms: ethyl 3-benzyl-1-[4-(1H-imidazol-1-yl)benzoyl]-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4251716
• LogD (pH = 7.4): 3.867961
• Log P: 3.9005098
• Molar Refractivity: 129.8208 cm^3
• Polarizability: 46.450443 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.07
• LOG S: -4.6
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 5