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

• ChemBase ID: 572360
• Molecular Formular: C21H26ClN3O3
• Molecular Mass: 403.90244
• Monoisotopic Mass: 403.16626939
• SMILES: C1(CN(C(=O)Cn2nc(cc2)C)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)Cn1ccc(n1)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H26ClN3O3/c1-3-28-20(27)21(13-17-6-4-7-18(22)12-17)9-5-10-24(15-21)19(26)14-25-11-8-16(2)23-25/h4,6-8,11-12H,3,5,9-10,13-15H2,1-2H3
• InChIKey: YCBXQZOKRGGEGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(3-chlorophenyl)methyl]-1-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-[(3-chlorophenyl)methyl]-1-[2-(3-methylpyrazol-1-yl)acetyl]piperidine-3-carboxylate
• Synonyms: ethyl 3-(3-chlorobenzyl)-1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1201348
• LogD (pH = 7.4): 3.1210093
• Log P: 3.1210206
• Molar Refractivity: 119.0005 cm^3
• Polarizability: 41.8843 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.33
• LOG S: -4.78
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 5