N-(3-cyclopentylpropyl)-2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 440564
• Molecular Formular: C21H29F2N3O2
• Molecular Mass: 393.4706664
• Monoisotopic Mass: 393.22278362
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCC1CCCC1)Cc1c(c(F)ccc1)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1F)F)NCCCC1CCCC1
• InChI: InChI=1S/C21H29F2N3O2/c22-17-9-3-8-16(20(17)23)14-26-12-11-25-21(28)18(26)13-19(27)24-10-4-7-15-5-1-2-6-15/h3,8-9,15,18H,1-2,4-7,10-14H2,(H,24,27)(H,25,28)
• InChIKey: LEOOBHXUEJMJHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-cyclopentylpropyl)-2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-(3-cyclopentylpropyl)-2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-(3-cyclopentylpropyl)-2-[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.765929
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6244185
• LogD (pH = 7.4): 2.7460206
• Log P: 2.7478223
• Molar Refractivity: 103.5392 cm^3
• Polarizability: 39.807224 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.26
• LOG S: -3.07
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8