4-[5-(propan-2-yl)thiophene-3-carbonyl]piperazine-2-carboxylic acid

• ChemBase编号: 348574
• 分子式: C13H18N2O3S
• 平均质量: 282.35862
• 单一同位素质量: 282.10381345
• SMILES: c1(C(=O)N2CC(C(=O)O)NCC2)cc(sc1)C(C)C
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)c1csc(c1)C(C)C
• InChI: InChI=1S/C13H18N2O3S/c1-8(2)11-5-9(7-19-11)12(16)15-4-3-14-10(6-15)13(17)18/h5,7-8,10,14H,3-4,6H2,1-2H3,(H,17,18)
• InChIKey: SQDUUCOXGNWKGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(propan-2-yl)thiophene-3-carbonyl]piperazine-2-carboxylic acid
• IUPAC传统名: 4-(5-isopropylthiophene-3-carbonyl)piperazine-2-carboxylic acid
• 别名: 4-[(5-isopropyl-3-thienyl)carbonyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.6467224
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.87010753
• LogD (pH = 7.4): -0.98859066
• Log P: -0.8689925
• 摩尔折射率: 72.6728 cm^3
• 极化性: 27.863691 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.02
• LOG S: -4.2
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3