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

• ChemBase ID: 722126
• Molecular Formular: C22H28N4O5
• Molecular Mass: 428.48152
• Monoisotopic Mass: 428.20597002
• SMILES: n1(ncc(c1)NC(=O)CCOc1ccccc1)CC(=O)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)Cn1ncc(c1)NC(=O)CCOc1ccccc1
• InChI: InChI=1S/C22H28N4O5/c1-2-30-22(29)17-7-6-11-25(14-17)21(28)16-26-15-18(13-23-26)24-20(27)10-12-31-19-8-4-3-5-9-19/h3-5,8-9,13,15,17H,2,6-7,10-12,14,16H2,1H3,(H,24,27)
• InChIKey: BDRGLYVHMHWTNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.771688
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2428281
• LogD (pH = 7.4): 1.2428278
• Log P: 1.2428455
• Molar Refractivity: 125.9317 cm^3
• Polarizability: 43.848766 Å^3
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.6
• LOG S: -4.91
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 8