ethyl 3-[(3-chlorophenyl)methyl]-1-[3-(1H-pyrazol-1-yl)propanoyl]piperidine-3-carboxylate

• ChemBase ID: 330408
• Molecular Formular: C21H26ClN3O3
• Molecular Mass: 403.90244
• Monoisotopic Mass: 403.16626939
• SMILES: C1(CN(C(=O)CCn2nccc2)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCn1cccn1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H26ClN3O3/c1-2-28-20(27)21(15-17-6-3-7-18(22)14-17)9-4-11-24(16-21)19(26)8-13-25-12-5-10-23-25/h3,5-7,10,12,14H,2,4,8-9,11,13,15-16H2,1H3
• InChIKey: YAHGQDDEUONAQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2265282
• LogD (pH = 7.4): 3.2266614
• Log P: 3.226663
• Molar Refractivity: 119.1084 cm^3
• Polarizability: 41.96295 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.11
• LOG S: -4.5
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 6