ethyl 1-(2-{4-[2-(2-methoxyphenyl)acetamido]-1H-pyrazol-1-yl}acetyl)piperidine-2-carboxylate

• ChemBase ID: 600347
• Molecular Formular: C22H28N4O5
• Molecular Mass: 428.48152
• Monoisotopic Mass: 428.20597002
• SMILES: N1(C(=O)Cn2ncc(c2)NC(=O)Cc2c(OC)cccc2)C(C(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)Cn1ncc(c1)NC(=O)Cc1ccccc1OC
• InChI: InChI=1S/C22H28N4O5/c1-3-31-22(29)18-9-6-7-11-26(18)21(28)15-25-14-17(13-23-25)24-20(27)12-16-8-4-5-10-19(16)30-2/h4-5,8,10,13-14,18H,3,6-7,9,11-12,15H2,1-2H3,(H,24,27)
• InChIKey: LDRQDAFFTQHXDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2-{4-[2-(2-methoxyphenyl)acetamido]-1H-pyrazol-1-yl}acetyl)piperidine-2-carboxylate
• IUPAC Traditional name: ethyl 1-(2-{4-[2-(2-methoxyphenyl)acetamido]pyrazol-1-yl}acetyl)piperidine-2-carboxylate
• Synonyms: ethyl 1-[(4-{[(2-methoxyphenyl)acetyl]amino}-1H-pyrazol-1-yl)acetyl]-2-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.703778
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.476868
• LogD (pH = 7.4): 1.4768647
• Log P: 1.4768853
• Molar Refractivity: 126.1993 cm^3
• Polarizability: 43.845253 Å^3
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.59
• LOG S: -5.43
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 6