ethyl 3-[(3-chlorophenyl)methyl]-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylate

• ChemBase ID: 777915
• Molecular Formular: C22H28ClN3O3
• Molecular Mass: 417.92902
• Monoisotopic Mass: 417.18191945
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(Cc3cc(Cl)ccc3)CCC2)cc(n[nH]1)C(C)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1[nH]nc(c1)C(C)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H28ClN3O3/c1-4-29-21(28)22(13-16-7-5-8-17(23)11-16)9-6-10-26(14-22)20(27)19-12-18(15(2)3)24-25-19/h5,7-8,11-12,15H,4,6,9-10,13-14H2,1-3H3,(H,24,25)
• InChIKey: LHBAWIVKQNDLPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(3-chlorophenyl)methyl]-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-[(3-chlorophenyl)methyl]-1-(5-isopropyl-2H-pyrazole-3-carbonyl)piperidine-3-carboxylate
• Synonyms: ethyl 3-(3-chlorobenzyl)-1-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.721884
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.340341
• LogD (pH = 7.4): 4.338452
• Log P: 4.3404675
• Molar Refractivity: 114.035 cm^3
• Polarizability: 43.51559 Å^3
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.9
• LOG S: -4.42
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 4