ethyl 3-(3-phenylpropyl)-1-[2-(1H-pyrazol-1-yl)acetyl]piperidine-3-carboxylate

• ChemBase ID: 677385
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: C1(CN(C(=O)Cn2nccc2)CCC1)(C(=O)OCC)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCCN(C1)C(=O)Cn1cccn1
• InChI: InChI=1S/C22H29N3O3/c1-2-28-21(27)22(12-6-11-19-9-4-3-5-10-19)13-7-15-24(18-22)20(26)17-25-16-8-14-23-25/h3-5,8-10,14,16H,2,6-7,11-13,15,17-18H2,1H3
• InChIKey: WTNMXJXNRLEAFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2746308
• LogD (pH = 7.4): 3.2747416
• Log P: 3.274743
• Molar Refractivity: 118.8062 cm^3
• Polarizability: 41.84125 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.25
• LOG S: -3.96
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 7