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

• ChemBase编号: 407998
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C(C1N(Cc2c(OC)cccc2)CCNC1=O)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)CC1C(=O)NCCN1Cc1ccccc1OC)CC=C
• InChI: InChI=1S/C20H27N3O3/c1-4-11-22(12-5-2)19(24)14-17-20(25)21-10-13-23(17)15-16-8-6-7-9-18(16)26-3/h4-9,17H,1-2,10-15H2,3H3,(H,21,25)
• InChIKey: WUIVRTKKYYOCRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.235749
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8209077
• LogD (pH = 7.4): 1.4892445
• Log P: 1.5100247
• 摩尔折射率: 102.3687 cm^3
• 极化性: 39.514458 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: 2.75
• LOG S: -0.48
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8