2-[3-(methoxymethyl)phenyl]-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]acetic acid

• ChemBase编号: 685517
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: C(=O)(N1CCN(C(c2cc(COC)ccc2)C(=O)O)CC1)c1sccc1
• Canonical SMILES: COCc1cccc(c1)C(N1CCN(CC1)C(=O)c1cccs1)C(=O)O
• InChI: InChI=1S/C19H22N2O4S/c1-25-13-14-4-2-5-15(12-14)17(19(23)24)20-7-9-21(10-8-20)18(22)16-6-3-11-26-16/h2-6,11-12,17H,7-10,13H2,1H3,(H,23,24)
• InChIKey: JJQPRUSUVJRLLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(methoxymethyl)phenyl]-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]acetic acid
• IUPAC传统名: [3-(methoxymethyl)phenyl][4-(thiophene-2-carbonyl)piperazin-1-yl]acetic acid
• 别名: [3-(methoxymethyl)phenyl][4-(2-thienylcarbonyl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.2036223
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.81993425
• LogD (pH = 7.4): -0.7161879
• Log P: 1.164951
• 摩尔折射率: 99.8794 cm^3
• 极化性: 38.189774 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -5.83
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6