1-[(3,4-dimethylphenyl)methyl]-4-[2-(3-methoxyphenoxy)acetyl]piperazin-2-one

• ChemBase编号: 759728
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: N1(C(=O)CN(C(=O)COc2cc(OC)ccc2)CC1)Cc1cc(c(cc1)C)C
• Canonical SMILES: COc1cccc(c1)OCC(=O)N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H26N2O4/c1-16-7-8-18(11-17(16)2)13-23-9-10-24(14-21(23)25)22(26)15-28-20-6-4-5-19(12-20)27-3/h4-8,11-12H,9-10,13-15H2,1-3H3
• InChIKey: DNTRNBSZWHMFDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethylphenyl)methyl]-4-[2-(3-methoxyphenoxy)acetyl]piperazin-2-one
• IUPAC传统名: 1-[(3,4-dimethylphenyl)methyl]-4-[2-(3-methoxyphenoxy)acetyl]piperazin-2-one
• 别名: 1-(3,4-dimethylbenzyl)-4-[(3-methoxyphenoxy)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 16.489489
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.47448
• LogD (pH = 7.4): 2.47448
• Log P: 2.47448
• 摩尔折射率: 107.1108 cm^3
• 极化性: 41.225815 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.2
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6