2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N,N-bis(prop-2-en-1-yl)acetamide

• ChemBase编号: 369499
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: C(C1N(Cc2c(F)cccc2)CCNC1=O)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)CC1C(=O)NCCN1Cc1ccccc1F)CC=C
• InChI: InChI=1S/C19H24FN3O2/c1-3-10-22(11-4-2)18(24)13-17-19(25)21-9-12-23(17)14-15-7-5-6-8-16(15)20/h3-8,17H,1-2,9-14H2,(H,21,25)
• InChIKey: SCWGJIYEEUDFNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N,N-bis(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N,N-bis(prop-2-en-1-yl)acetamide
• 别名: N,N-diallyl-2-[1-(2-fluorobenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.665561
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3731015
• LogD (pH = 7.4): 1.8009924
• Log P: 1.8103979
• 摩尔折射率: 96.1219 cm^3
• 极化性: 36.658348 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -1.31
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8