2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide

• ChemBase编号: 475634
• 分子式: C23H35N3O5
• 平均质量: 433.5411
• 单一同位素质量: 433.25767124
• SMILES: C(C1N(Cc2cc(cc(c2)OC)OC)CCNC1=O)C(=O)N(CCC1CCOCC1)C
• Canonical SMILES: COc1cc(CN2CCNC(=O)C2CC(=O)N(CCC2CCOCC2)C)cc(c1)OC
• InChI: InChI=1S/C23H35N3O5/c1-25(8-4-17-5-10-31-11-6-17)22(27)15-21-23(28)24-7-9-26(21)16-18-12-19(29-2)14-20(13-18)30-3/h12-14,17,21H,4-11,15-16H2,1-3H3,(H,24,28)
• InChIKey: WCRLHIBLQQOKSG-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-methyl-N-[2-(oxan-4-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide
• 别名: 2-[1-(3,5-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: 13.972221
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.14349753
• LogD (pH = 7.4): 0.6651784
• Log P: 0.6782555
• 摩尔折射率: 118.478 cm^3
• 极化性: 46.186348 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: 2.07
• LOG S: -0.93
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 7