2-{2-[(4-ethyl-3-oxopiperazin-1-yl)methyl]-4-(thiophen-2-yl)phenoxy}acetic acid

• ChemBase编号: 444605
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: C1(=O)N(CCN(C1)Cc1cc(c2sccc2)ccc1OCC(=O)O)CC
• Canonical SMILES: CCN1CCN(CC1=O)Cc1cc(ccc1OCC(=O)O)c1cccs1
• InChI: InChI=1S/C19H22N2O4S/c1-2-21-8-7-20(12-18(21)22)11-15-10-14(17-4-3-9-26-17)5-6-16(15)25-13-19(23)24/h3-6,9-10H,2,7-8,11-13H2,1H3,(H,23,24)
• InChIKey: CMACARJDCDBINO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(4-ethyl-3-oxopiperazin-1-yl)methyl]-4-(thiophen-2-yl)phenoxy}acetic acid
• IUPAC传统名: 2-[(4-ethyl-3-oxopiperazin-1-yl)methyl]-4-(thiophen-2-yl)phenoxyacetic acid
• 别名: [2-[(4-ethyl-3-oxopiperazin-1-yl)methyl]-4-(2-thienyl)phenoxy]acetic acid

理论计算性质

JChem

• Acid pKa: 3.953044
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.0076840445
• LogD (pH = 7.4): -1.1966208
• Log P: 0.09630161
• 摩尔折射率: 99.6544 cm^3
• 极化性: 39.69564 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: 1.98
• LOG S: -3.62
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7