2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase ID: 388856
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: C1(CC(=O)N(Cc2cc(n3nccc3)ccc2)C)N(C2CCCC2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1cccc(c1)n1cccn1)C)C1CCCC1
• InChI: InChI=1S/C22H29N5O2/c1-25(16-17-6-4-9-19(14-17)27-12-5-10-24-27)21(28)15-20-22(29)23-11-13-26(20)18-7-2-3-8-18/h4-6,9-10,12,14,18,20H,2-3,7-8,11,13,15-16H2,1H3,(H,23,29)
• InChIKey: MANWALBXYNXFBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}acetamide
• Synonyms: 2-(1-cyclopentyl-3-oxo-2-piperazinyl)-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.282339
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.39460513
• LogD (pH = 7.4): 1.262484
• Log P: 1.6457167
• Molar Refractivity: 112.355 cm^3
• Polarizability: 43.826862 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.71
• LOG S: -4.4
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6