2-(2-{[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 417160
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: N1(Cc2c(OCC(=O)O)cccc2)CCN(Cc2sccc2)CC1
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C18H22N2O3S/c21-18(22)14-23-17-6-2-1-4-15(17)12-19-7-9-20(10-8-19)13-16-5-3-11-24-16/h1-6,11H,7-10,12-14H2,(H,21,22)
• InChIKey: IJKBUKUUBMAXGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 2-{[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl}phenoxyacetic acid
• 别名: (2-{[4-(2-thienylmethyl)piperazin-1-yl]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.5496204
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.00854363
• LogD (pH = 7.4): -0.08582745
• Log P: -0.008319989
• 摩尔折射率: 94.7011 cm^3
• 极化性: 36.819366 Å^3
• 极化表面积: 53.01 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: 1.25
• LOG S: -4.86
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7