2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(4-methoxyphenyl)ethyl]acetamide

• ChemBase编号: 442031
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1ccc(cc1)OC)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C24H31N3O4/c1-17-14-19(6-9-22(17)31-3)16-27-13-12-26-24(29)21(27)15-23(28)25-11-10-18-4-7-20(30-2)8-5-18/h4-9,14,21H,10-13,15-16H2,1-3H3,(H,25,28)(H,26,29)
• InChIKey: XYAGSRNBKCCFLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(4-methoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(4-methoxyphenyl)ethyl]acetamide
• 别名: 2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.939917
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3248042
• LogD (pH = 7.4): 2.1591196
• Log P: 2.1927333
• 摩尔折射率: 120.0186 cm^3
• 极化性: 46.508957 Å^3
• 极化表面积: 79.9 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: 5
• 质子供体: 2
• Log P: 3.33
• LOG S: -2.55
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7