ethyl 3-benzyl-1-(1-benzyl-1H-pyrazole-4-carbonyl)piperidine-3-carboxylate

• ChemBase ID: 490807
• Molecular Formular: C26H29N3O3
• Molecular Mass: 431.52676
• Monoisotopic Mass: 431.2208918
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(Cc3ccccc3)CCC2)cn(nc1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cnn(c1)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C26H29N3O3/c1-2-32-25(31)26(16-21-10-5-3-6-11-21)14-9-15-28(20-26)24(30)23-17-27-29(19-23)18-22-12-7-4-8-13-22/h3-8,10-13,17,19H,2,9,14-16,18,20H2,1H3
• InChIKey: VHYGEAATFCOGGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-benzyl-1-(1-benzyl-1H-pyrazole-4-carbonyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-benzyl-1-(1-benzylpyrazole-4-carbonyl)piperidine-3-carboxylate
• Synonyms: ethyl 3-benzyl-1-[(1-benzyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2896667
• LogD (pH = 7.4): 4.289678
• Log P: 4.2896786
• Molar Refractivity: 135.3884 cm^3
• Polarizability: 47.532127 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: 4.65
• LOG S: -4.33
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 6