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

• ChemBase编号: 352872
• 分子式: C22H34N4O4
• 平均质量: 418.52976
• 单一同位素质量: 418.25800559
• SMILES: C(C(=O)N(C1CCN(CC1)C)C)C1N(Cc2cc(c(cc2)OC)OC)CCNC1=O
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)N(C1CCN(CC1)C)C
• InChI: InChI=1S/C22H34N4O4/c1-24-10-7-17(8-11-24)25(2)21(27)14-18-22(28)23-9-12-26(18)15-16-5-6-19(29-3)20(13-16)30-4/h5-6,13,17-18H,7-12,14-15H2,1-4H3,(H,23,28)
• InChIKey: FXQSCQDJZIEESH-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-(1-methylpiperidin-4-yl)acetamide
• IUPAC传统名: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(1-methylpiperidin-4-yl)acetamide
• 别名: 2-[1-(3,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(1-methyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.873771
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.52265
• LogD (pH = 7.4): -1.2761179
• Log P: -0.08334015
• 摩尔折射率: 115.9576 cm^3
• 极化性: 45.168694 Å^3
• 极化表面积: 74.35 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: 0.83
• LOG S: 0.33
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 5