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编号: 408911
• 分子式: C21H27F2N3O3
• 平均质量: 407.4541864
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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
• 别名: N-(2-allyl-2-hydroxy-4-penten-1-yl)-2-[1-(3,4-difluorobenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.849647
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4248791
• LogD (pH = 7.4): 1.5974602
• Log P: 1.6001799
• 摩尔折射率: 106.8037 cm^3
• 极化性: 40.687115 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.64
• LOG S: -2.31
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 10