2-(2-ethylphenyl)-2-{4-[(4-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}acetic acid

• ChemBase编号: 640802
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: N1(C(c2c(CC)cccc2)C(=O)O)CC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: CCc1ccccc1C(N1CCN(C(=O)C1)Cc1ccc(cc1)OC)C(=O)O
• InChI: InChI=1S/C22H26N2O4/c1-3-17-6-4-5-7-19(17)21(22(26)27)24-13-12-23(20(25)15-24)14-16-8-10-18(28-2)11-9-16/h4-11,21H,3,12-15H2,1-2H3,(H,26,27)
• InChIKey: SOQCQCZVYVMKLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethylphenyl)-2-{4-[(4-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}acetic acid
• IUPAC传统名: (2-ethylphenyl)({4-[(4-methoxyphenyl)methyl]-3-oxopiperazin-1-yl})acetic acid
• 别名: (2-ethylphenyl)[4-(4-methoxybenzyl)-3-oxopiperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.0885656
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.316613
• LogD (pH = 7.4): -0.025998358
• Log P: 1.4989461
• 摩尔折射率: 106.8798 cm^3
• 极化性: 41.447388 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 3.81
• LOG S: -7.31
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7