4-(2-benzamido-5-ethylthiophene-3-carbonyl)piperazine-2-carboxylic acid

• ChemBase编号: 546142
• 分子式: C19H21N3O4S
• 平均质量: 387.45274
• 单一同位素质量: 387.12527717
• SMILES: c1(c(NC(=O)c2ccccc2)sc(c1)CC)C(=O)N1CC(C(=O)O)NCC1
• Canonical SMILES: CCc1sc(c(c1)C(=O)N1CCNC(C1)C(=O)O)NC(=O)c1ccccc1
• InChI: InChI=1S/C19H21N3O4S/c1-2-13-10-14(18(24)22-9-8-20-15(11-22)19(25)26)17(27-13)21-16(23)12-6-4-3-5-7-12/h3-7,10,15,20H,2,8-9,11H2,1H3,(H,21,23)(H,25,26)
• InChIKey: ZRCCLUGFJUAWJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-benzamido-5-ethylthiophene-3-carbonyl)piperazine-2-carboxylic acid
• IUPAC传统名: 4-(2-benzamido-5-ethylthiophene-3-carbonyl)piperazine-2-carboxylic acid
• 别名: 4-{[2-(benzoylamino)-5-ethyl-3-thienyl]carbonyl}piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.4656639
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.74403095
• LogD (pH = 7.4): 0.6257179
• Log P: 0.74518216
• 摩尔折射率: 102.8946 cm^3
• 极化性: 38.633854 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.87
• LOG S: -6.55
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 5