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

• ChemBase ID: 349460
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: C1(CN(C(=O)c2c[nH]nc2)CCC1)(C(=O)OCC)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1c[nH]nc1)Cc1ccccc1
• InChI: InChI=1S/C19H23N3O3/c1-2-25-18(24)19(11-15-7-4-3-5-8-15)9-6-10-22(14-19)17(23)16-12-20-21-13-16/h3-5,7-8,12-13H,2,6,9-11,14H2,1H3,(H,20,21)
• InChIKey: BSASFVIKWAEYHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.971405
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4414957
• LogD (pH = 7.4): 2.4403741
• Log P: 2.4415293
• Molar Refractivity: 95.5598 cm^3
• Polarizability: 36.19156 Å^3
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.99
• LOG S: -3.13
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 4