4-[4-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)piperazin-1-yl]benzoic acid

• ChemBase编号: 588283
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(cc(sc1)CN1CCN(c2ccc(C(=O)O)cc2)CC1)CN(C)C
• Canonical SMILES: CN(Cc1csc(c1)CN1CCN(CC1)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C19H25N3O2S/c1-20(2)12-15-11-18(25-14-15)13-21-7-9-22(10-8-21)17-5-3-16(4-6-17)19(23)24/h3-6,11,14H,7-10,12-13H2,1-2H3,(H,23,24)
• InChIKey: NAHCAXCCJUTNKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)piperazin-1-yl]benzoic acid
• IUPAC传统名: 4-[4-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)piperazin-1-yl]benzoic acid
• 别名: 4-[4-({4-[(dimethylamino)methyl]-2-thienyl}methyl)piperazin-1-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.5238576
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6238486
• LogD (pH = 7.4): 0.06703254
• Log P: 0.257614
• 摩尔折射率: 103.8381 cm^3
• 极化性: 39.08772 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.14
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6