ethyl 3-(2-phenylethyl)-1-[3-(1H-pyrazol-1-yl)propyl]piperidine-3-carboxylate

• ChemBase ID: 394813
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: C1(C(=O)OCC)(CN(CCCn2nccc2)CCC1)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)CCCn1cccn1)CCc1ccccc1
• InChI: InChI=1S/C22H31N3O2/c1-2-27-21(26)22(13-11-20-9-4-3-5-10-20)12-6-15-24(19-22)16-8-18-25-17-7-14-23-25/h3-5,7,9-10,14,17H,2,6,8,11-13,15-16,18-19H2,1H3
• InChIKey: IVIQWCCPWIZVCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2-phenylethyl)-1-[3-(1H-pyrazol-1-yl)propyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-(2-phenylethyl)-1-[3-(pyrazol-1-yl)propyl]piperidine-3-carboxylate
• Synonyms: ethyl 3-(2-phenylethyl)-1-[3-(1H-pyrazol-1-yl)propyl]-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.38360858
• LogD (pH = 7.4): 1.5951368
• Log P: 3.790386
• Molar Refractivity: 119.3895 cm^3
• Polarizability: 42.156322 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.44
• LOG S: -4.29
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 8