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

• ChemBase编号: 428398
• 分子式: C23H35N3O5
• 平均质量: 433.5411
• 单一同位素质量: 433.25767124
• SMILES: C(C1N(Cc2c(cc(cc2)OC)OC)CCNC1=O)C(=O)N(CCC1CCOCC1)C
• Canonical SMILES: COc1cc(OC)ccc1CN1CCNC(=O)C1CC(=O)N(CCC1CCOCC1)C
• InChI: InChI=1S/C23H35N3O5/c1-25(10-6-17-7-12-31-13-8-17)22(27)15-20-23(28)24-9-11-26(20)16-18-4-5-19(29-2)14-21(18)30-3/h4-5,14,17,20H,6-13,15-16H2,1-3H3,(H,24,28)
• InChIKey: CCRXVOYELYIUHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide
• 别名: 2-[1-(2,4-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: 13.85995
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.23330162
• LogD (pH = 7.4): 0.66859144
• Log P: 0.6782555
• 摩尔折射率: 118.478 cm^3
• 极化性: 46.186523 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: -0.24
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 7