2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]acetamide

• ChemBase ID: 408911
• Molecular Formular: C21H27F2N3O3
• Molecular Mass: 407.4541864
• Monoisotopic Mass: 407.20204818
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(O)(CC=C)CC=C)Cc1cc(c(cc1)F)F
• Canonical SMILES: C=CCC(CNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)F)(CC=C)O
• InChI: InChI=1S/C21H27F2N3O3/c1-3-7-21(29,8-4-2)14-25-19(27)12-18-20(28)24-9-10-26(18)13-15-5-6-16(22)17(23)11-15/h3-6,11,18,29H,1-2,7-10,12-14H2,(H,24,28)(H,25,27)
• InChIKey: XTJOFQKDDQBLAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]acetamide
• IUPAC Traditional name: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]acetamide
• Synonyms: N-(2-allyl-2-hydroxy-4-penten-1-yl)-2-[1-(3,4-difluorobenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.849647
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4248791
• LogD (pH = 7.4): 1.5974602
• Log P: 1.6001799
• Molar Refractivity: 106.8037 cm^3
• Polarizability: 40.687115 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.64
• LOG S: -2.31
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 10