2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide

• ChemBase编号: 572392
• 分子式: C23H35N3O5
• 平均质量: 433.5411
• 单一同位素质量: 433.25767124
• SMILES: C(C1N(Cc2c(c(OC)ccc2)OC)CCNC1=O)C(=O)N(CCC1CCOCC1)C
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)N(CCC1CCOCC1)C
• InChI: InChI=1S/C23H35N3O5/c1-25(11-7-17-8-13-31-14-9-17)21(27)15-19-23(28)24-10-12-26(19)16-18-5-4-6-20(29-2)22(18)30-3/h4-6,17,19H,7-16H2,1-3H3,(H,24,28)
• InChIKey: WNRZWOQUAYCHFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide
• 别名: 2-[1-(2,3-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.982762
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.22125152
• LogD (pH = 7.4): 0.6681727
• Log P: 0.6782555
• 摩尔折射率: 118.478 cm^3
• 极化性: 46.188034 Å^3
• 极化表面积: 80.34 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: 6
• 质子供体: 1
• Log P: 1.72
• LOG S: -1.15
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 7