ethyl 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate

• ChemBase ID: 689663
• Molecular Formular: C22H30ClN3O3
• Molecular Mass: 419.9449
• Monoisotopic Mass: 419.19756952
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(C(=O)OCC)(CCOc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1c(C)nn(c1Cl)C)CCOc1ccccc1
• InChI: InChI=1S/C22H30ClN3O3/c1-4-28-21(27)22(12-14-29-18-9-6-5-7-10-18)11-8-13-26(16-22)15-19-17(2)24-25(3)20(19)23/h5-7,9-10H,4,8,11-16H2,1-3H3
• InChIKey: AGFAQAJHGMIHIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
• Synonyms: ethyl 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-phenoxyethyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2123551
• LogD (pH = 7.4): 2.9260623
• Log P: 3.4227042
• Molar Refractivity: 125.9377 cm^3
• Polarizability: 44.663795 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.91
• LOG S: -4.31
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 7