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

• ChemBase ID: 333165
• Molecular Formular: C23H31N5O5
• Molecular Mass: 457.52274
• Monoisotopic Mass: 457.23251912
• SMILES: n1(ncc(c1)NC(=O)CCc1c(OC)cccc1)CC(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)Cn1ncc(c1)NC(=O)CCc1ccccc1OC
• InChI: InChI=1S/C23H31N5O5/c1-3-33-23(31)27-12-10-18(11-13-27)25-22(30)16-28-15-19(14-24-28)26-21(29)9-8-17-6-4-5-7-20(17)32-2/h4-7,14-15,18H,3,8-13,16H2,1-2H3,(H,25,30)(H,26,29)
• InChIKey: NGWWFLUVDKWUBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.824677
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8845525
• LogD (pH = 7.4): 0.884554
• Log P: 0.88456976
• Molar Refractivity: 134.5085 cm^3
• Polarizability: 46.83173 Å^3
• Polar Surface Area: 114.79 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.64
• LOG S: -6.01
• Polar Surface Area: 114.79 Å^2
• Rotatable Bonds: 7