2-(2,6-dimethoxyphenyl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid

• ChemBase编号: 473945
• 分子式: C19H24N2O4S
• 平均质量: 376.46986
• 单一同位素质量: 376.14567826
• SMILES: c1(C(N2CCN(Cc3sccc3)CC2)C(=O)O)c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1C(N1CCN(CC1)Cc1cccs1)C(=O)O)OC
• InChI: InChI=1S/C19H24N2O4S/c1-24-15-6-3-7-16(25-2)17(15)18(19(22)23)21-10-8-20(9-11-21)13-14-5-4-12-26-14/h3-7,12,18H,8-11,13H2,1-2H3,(H,22,23)
• InChIKey: BPKDMZUDXZMSDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dimethoxyphenyl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid
• IUPAC传统名: (2,6-dimethoxyphenyl)[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid
• 别名: (2,6-dimethoxyphenyl)[4-(2-thienylmethyl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 4.1432166
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.11725475
• LogD (pH = 7.4): -0.037044346
• Log P: 0.12204519
• 摩尔折射率: 100.9096 cm^3
• 极化性: 39.350643 Å^3
• 极化表面积: 62.24 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: 6
• 质子供体: 1
• Log P: 2.03
• LOG S: -5.75
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7