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

• ChemBase ID: 438996
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: c1(cn(nc1)C)CN1CCC(C(=O)OCC)(CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C21H29N3O3/c1-3-26-20(25)21(11-14-27-19-7-5-4-6-8-19)9-12-24(13-10-21)17-18-15-22-23(2)16-18/h4-8,15-16H,3,9-14,17H2,1-2H3
• InChIKey: SSJZSZPXAACNQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.72809994
• LogD (pH = 7.4): 2.403039
• Log P: 2.8163712
• Molar Refractivity: 116.6943 cm^3
• Polarizability: 40.985287 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: 2.97
• LOG S: -3.4
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 7