2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

• ChemBase ID: 455351
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: C1(CC(=O)N(CCn2nccc2)CC)N(C2CCCC2)CCNC1=O
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1C1CCCC1)CCn1cccn1
• InChI: InChI=1S/C18H29N5O2/c1-2-21(12-13-22-10-5-8-20-22)17(24)14-16-18(25)19-9-11-23(16)15-6-3-4-7-15/h5,8,10,15-16H,2-4,6-7,9,11-14H2,1H3,(H,19,25)
• InChIKey: PNVPQTBGSOAPFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-ethyl-N-[2-(pyrazol-1-yl)ethyl]acetamide
• Synonyms: 2-(1-cyclopentyl-3-oxo-2-piperazinyl)-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.095643
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5074543
• LogD (pH = 7.4): 0.1026328
• Log P: 0.42181388
• Molar Refractivity: 107.1217 cm^3
• Polarizability: 37.261536 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.15
• LOG S: -1.07
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6