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

• ChemBase ID: 574092
• Molecular Formular: C22H28N4O5
• Molecular Mass: 428.48152
• Monoisotopic Mass: 428.20597002
• SMILES: N1(C(=O)Cn2ncc(c2)NC(=O)CCOc2ccccc2)C(C(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)Cn1ncc(c1)NC(=O)CCOc1ccccc1
• InChI: InChI=1S/C22H28N4O5/c1-2-30-22(29)19-10-6-7-12-26(19)21(28)16-25-15-17(14-23-25)24-20(27)11-13-31-18-8-4-3-5-9-18/h3-5,8-9,14-15,19H,2,6-7,10-13,16H2,1H3,(H,24,27)
• InChIKey: HKJQHOGAYHSPMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.771688
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5541158
• LogD (pH = 7.4): 1.5541154
• Log P: 1.554133
• Molar Refractivity: 125.6757 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: 3.06
• LOG S: -5.41
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 8