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

• ChemBase编号: 838318
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: C(C1N(Cc2cc(c(cc2)OC)OC)CCNC1=O)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)OC)OC)CC=C
• InChI: InChI=1S/C21H29N3O4/c1-5-10-23(11-6-2)20(25)14-17-21(26)22-9-12-24(17)15-16-7-8-18(27-3)19(13-16)28-4/h5-8,13,17H,1-2,9-12,14-15H2,3-4H3,(H,22,26)
• InChIKey: IHPRUMHMKAIXRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.95618
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7949123
• LogD (pH = 7.4): 1.3383008
• Log P: 1.3523533
• 摩尔折射率: 108.8319 cm^3
• 极化性: 42.03838 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -0.63
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8