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

• ChemBase编号: 620608
• 分子式: C22H32N4O5
• 平均质量: 432.51328
• 单一同位素质量: 432.23727014
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCN1C(=O)CCCC1)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CN1CCNC(=O)C1CC(=O)NCCN1CCCCC1=O
• InChI: InChI=1S/C22H32N4O5/c1-30-17-7-6-16(19(13-17)31-2)15-26-12-9-24-22(29)18(26)14-20(27)23-8-11-25-10-4-3-5-21(25)28/h6-7,13,18H,3-5,8-12,14-15H2,1-2H3,(H,23,27)(H,24,29)
• InChIKey: VKLHNRFMUYMJCS-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-[2-(2-oxopiperidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(2-oxopiperidin-1-yl)ethyl]acetamide
• 别名: 2-[1-(2,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-[2-(2-oxo-1-piperidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.640674
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.82267123
• LogD (pH = 7.4): -0.4250947
• Log P: -0.41671187
• 摩尔折射率: 115.3964 cm^3
• 极化性: 44.886894 Å^3
• 极化表面积: 100.21 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: 2
• Log P: 1.66
• LOG S: -0.21
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 7