ethyl 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate

• ChemBase ID: 415006
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: C1(C(=O)OCC)(CN(Cc2cn(nc2)CC)CCC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cnn(c1)CC)CCOc1ccccc1
• InChI: InChI=1S/C22H31N3O3/c1-3-25-17-19(15-23-25)16-24-13-8-11-22(18-24,21(26)27-4-2)12-14-28-20-9-6-5-7-10-20/h5-7,9-10,15,17H,3-4,8,11-14,16,18H2,1-2H3
• InChIKey: ROAWKXSUXRAJCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-[(1-ethylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
• Synonyms: ethyl 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-(2-phenoxyethyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6847252
• LogD (pH = 7.4): 2.4588585
• Log P: 3.3290868
• Molar Refractivity: 121.2889 cm^3
• Polarizability: 42.82622 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.29
• LOG S: -3.61
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 7