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

• ChemBase ID: 382179
• Molecular Formular: C23H33N3O2
• Molecular Mass: 383.52702
• Monoisotopic Mass: 383.25727731
• SMILES: C1(C(=O)OCC)(CN(CCCn2nccc2)CCC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCCN(C1)CCCn1cccn1
• InChI: InChI=1S/C23H33N3O2/c1-2-28-22(27)23(13-6-12-21-10-4-3-5-11-21)14-7-16-25(20-23)17-9-19-26-18-8-15-24-26/h3-5,8,10-11,15,18H,2,6-7,9,12-14,16-17,19-20H2,1H3
• InChIKey: YAQWIHAVBSWDSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8265994
• LogD (pH = 7.4): 2.032038
• Log P: 4.2349544
• Molar Refractivity: 123.9905 cm^3
• Polarizability: 43.923294 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.97
• LOG S: -4.52
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 9