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

• ChemBase ID: 649512
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: C1(C(=O)OCC)(CN(CCCn2nccc2)CCC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)CCCn1cccn1)CCOc1ccccc1
• InChI: InChI=1S/C22H31N3O3/c1-2-27-21(26)22(12-18-28-20-9-4-3-5-10-20)11-6-14-24(19-22)15-8-17-25-16-7-13-23-25/h3-5,7,9-10,13,16H,2,6,8,11-12,14-15,17-19H2,1H3
• InChIKey: ZZYTYYIZEBJLLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.25674573
• LogD (pH = 7.4): 1.0817214
• Log P: 3.109486
• Molar Refractivity: 120.8821 cm^3
• Polarizability: 42.830387 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.27
• LOG S: -3.6
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 9