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

• ChemBase编号: 864579
• 分子式: C21H31N3O5
• 平均质量: 405.48794
• 单一同位素质量: 405.22637111
• SMILES: C(C(=O)N(C1CCOCC1)C)C1N(Cc2c(c(OC)ccc2)OC)CCNC1=O
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)N(C1CCOCC1)C
• InChI: InChI=1S/C21H31N3O5/c1-23(16-7-11-29-12-8-16)19(25)13-17-21(26)22-9-10-24(17)14-15-5-4-6-18(27-2)20(15)28-3/h4-6,16-17H,7-14H2,1-3H3,(H,22,26)
• InChIKey: BAUIMBKVSBBEFB-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-(oxan-4-yl)acetamide
• IUPAC传统名: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(oxan-4-yl)acetamide
• 别名: 2-[1-(2,3-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(tetrahydro-2H-pyran-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.974639
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5801727
• LogD (pH = 7.4): -0.15815878
• Log P: -0.14896019
• 摩尔折射率: 108.982 cm^3
• 极化性: 42.51648 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.57
• LOG S: 0.18
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 5