2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N,N-bis(prop-2-en-1-yl)acetamide

• ChemBase编号: 784119
• 分子式: C20H26FN3O3
• 平均质量: 375.4371432
• 单一同位素质量: 375.19581993
• SMILES: C(C1N(Cc2c(cc(cc2)OC)F)CCNC1=O)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)CC1C(=O)NCCN1Cc1ccc(cc1F)OC)CC=C
• InChI: InChI=1S/C20H26FN3O3/c1-4-9-23(10-5-2)19(25)13-18-20(26)22-8-11-24(18)14-15-6-7-16(27-3)12-17(15)21/h4-7,12,18H,1-2,8-11,13-14H2,3H3,(H,22,26)
• InChIKey: WLVXREGCPUOCIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N,N-bis(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N,N-bis(prop-2-en-1-yl)acetamide
• 别名: N,N-diallyl-2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.398235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3913077
• LogD (pH = 7.4): 1.6482301
• Log P: 1.6527265
• 摩尔折射率: 102.5851 cm^3
• 极化性: 39.191547 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -1.19
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8