ethyl 1-(2-{4-[3-(2-methoxyphenyl)propanamido]-1H-pyrazol-1-yl}acetyl)piperidine-3-carboxylate

• ChemBase ID: 840282
• Molecular Formular: C23H30N4O5
• Molecular Mass: 442.5081
• Monoisotopic Mass: 442.22162008
• SMILES: n1(ncc(c1)NC(=O)CCc1c(OC)cccc1)CC(=O)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)Cn1ncc(c1)NC(=O)CCc1ccccc1OC
• InChI: InChI=1S/C23H30N4O5/c1-3-32-23(30)18-8-6-12-26(14-18)22(29)16-27-15-19(13-24-27)25-21(28)11-10-17-7-4-5-9-20(17)31-2/h4-5,7,9,13,15,18H,3,6,8,10-12,14,16H2,1-2H3,(H,25,28)
• InChIKey: LVHYMQGXADYVGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2-{4-[3-(2-methoxyphenyl)propanamido]-1H-pyrazol-1-yl}acetyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(2-{4-[3-(2-methoxyphenyl)propanamido]pyrazol-1-yl}acetyl)piperidine-3-carboxylate
• Synonyms: ethyl 1-[(4-{[3-(2-methoxyphenyl)propanoyl]amino}-1H-pyrazol-1-yl)acetyl]-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.825082
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6101491
• LogD (pH = 7.4): 1.6101507
• Log P: 1.6101664
• Molar Refractivity: 131.0563 cm^3
• Polarizability: 45.679813 Å^3
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 10

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.7
• LOG S: -5.33
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 7