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

• ChemBase编号: 773916
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C(C1N(Cc2cc(c(cc2)OC)C)CCNC1=O)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)C)OC)CC=C
• InChI: InChI=1S/C21H29N3O3/c1-5-10-23(11-6-2)20(25)14-18-21(26)22-9-12-24(18)15-17-7-8-19(27-4)16(3)13-17/h5-8,13,18H,1-2,9-12,14-15H2,3-4H3,(H,22,26)
• InChIKey: DOTXOUDQRRKMDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 3.25
• LOG S: -1.27

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 14.170079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1149321
• LogD (pH = 7.4): 1.9861777
• Log P: 2.023446
• 摩尔折射率: 107.4099 cm^3
• 极化性: 41.279423 Å^3
• 极化表面积: 61.88 Å^2