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

• ChemBase编号: 412754
• 分子式: C22H33N3O5
• 平均质量: 419.51452
• 单一同位素质量: 419.24202117
• SMILES: C(C1N(Cc2cc(c(cc2)OC)OC)CCNC1=O)C(=O)N(CC1CCOCC1)C
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)N(CC1CCOCC1)C
• InChI: InChI=1S/C22H33N3O5/c1-24(14-16-6-10-30-11-7-16)21(26)13-18-22(27)23-8-9-25(18)15-17-4-5-19(28-2)20(12-17)29-3/h4-5,12,16,18H,6-11,13-15H2,1-3H3,(H,23,27)
• InChIKey: GEKHIACNMSYPHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.902536
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.23839954
• LogD (pH = 7.4): 0.29791135
• Log P: 0.31164056
• 摩尔折射率: 113.8 cm^3
• 极化性: 44.351624 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.19
• LOG S: -0.02
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 6