ethyl 3-(3-phenylpropyl)-1-[3-(1H-pyrazol-4-yl)propanoyl]piperidine-3-carboxylate

• ChemBase ID: 864061
• Molecular Formular: C23H31N3O3
• Molecular Mass: 397.51054
• Monoisotopic Mass: 397.23654187
• SMILES: C1(CN(C(=O)CCc2c[nH]nc2)CCC1)(C(=O)OCC)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCCN(C1)C(=O)CCc1c[nH]nc1
• InChI: InChI=1S/C23H31N3O3/c1-2-29-22(28)23(13-6-10-19-8-4-3-5-9-19)14-7-15-26(18-23)21(27)12-11-20-16-24-25-17-20/h3-5,8-9,16-17H,2,6-7,10-15,18H2,1H3,(H,24,25)
• InChIKey: LJDCAKJHRFSLDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(3-phenylpropyl)-1-[3-(1H-pyrazol-4-yl)propanoyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-(3-phenylpropyl)-1-[3-(1H-pyrazol-4-yl)propanoyl]piperidine-3-carboxylate
• Synonyms: ethyl 3-(3-phenylpropyl)-1-[3-(1H-pyrazol-4-yl)propanoyl]-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.310016
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7552578
• LogD (pH = 7.4): 3.7553988
• Log P: 3.7554007
• Molar Refractivity: 113.4142 cm^3
• Polarizability: 43.680573 Å^3
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.49
• LOG S: -5.02
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 8