2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]acetamide

• ChemBase编号: 342501
• 分子式: C23H33N3O5
• 平均质量: 431.52522
• 单一同位素质量: 431.24202117
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(O)(CC=C)CC=C)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: C=CCC(CNC(=O)CC1C(=O)NCCN1Cc1cc(OC)cc(c1)OC)(CC=C)O
• InChI: InChI=1S/C23H33N3O5/c1-5-7-23(29,8-6-2)16-25-21(27)14-20-22(28)24-9-10-26(20)15-17-11-18(30-3)13-19(12-17)31-4/h5-6,11-13,20,29H,1-2,7-10,14-16H2,3-4H3,(H,24,28)(H,25,27)
• InChIKey: PHPOMPMTKSUIAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]acetamide
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]acetamide
• 别名: N-(2-allyl-2-hydroxy-4-penten-1-yl)-2-[1-(3,5-dimethoxybenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.748968
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.51233274
• LogD (pH = 7.4): 0.98825216
• Log P: 0.99943346
• 摩尔折射率: 119.2973 cm^3
• 极化性: 46.34821 Å^3
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.44
• LOG S: -1.61
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 10