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

• ChemBase编号: 632979
• 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)NCc1cc(OC)ccc1)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1cccc(c1)CNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C24H31N3O4/c1-16-17(2)22(31-4)9-8-19(16)15-27-11-10-25-24(29)21(27)13-23(28)26-14-18-6-5-7-20(12-18)30-3/h5-9,12,21H,10-11,13-15H2,1-4H3,(H,25,29)(H,26,28)
• InChIKey: MABLMIWXANUJCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.850703
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3252254
• LogD (pH = 7.4): 2.3591986
• Log P: 2.4174936
• 摩尔折射率: 120.3048 cm^3
• 极化性: 46.430443 Å^3
• 极化表面积: 79.9 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: 5
• 质子供体: 2
• Log P: 3.56
• LOG S: -1.93
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6