N-methyl-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase ID: 420450
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: C(C1C(=O)NCCN1CCCc1ccccc1)C(=O)N(CCc1c[nH]nc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCc1c[nH]nc1)C)CCCc1ccccc1
• InChI: InChI=1S/C21H29N5O2/c1-25(12-9-18-15-23-24-16-18)20(27)14-19-21(28)22-10-13-26(19)11-5-8-17-6-3-2-4-7-17/h2-4,6-7,15-16,19H,5,8-14H2,1H3,(H,22,28)(H,23,24)
• InChIKey: IJBFRHQKFKZCCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC Traditional name: N-methyl-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
• Synonyms: N-methyl-2-[3-oxo-1-(3-phenylpropyl)-2-piperazinyl]-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9094925
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.37226287
• LogD (pH = 7.4): 1.0714166
• Log P: 1.2557445
• Molar Refractivity: 109.9911 cm^3
• Polarizability: 41.968304 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.0
• LOG S: -2.14
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 9