1-(5-ethylthiophene-3-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 536983
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)c2cc(sc2)CC)CC1
• Canonical SMILES: CCc1scc(c1)C(=O)N1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C16H19N3O3S/c1-2-13-10-12(11-23-13)14(20)18-8-4-16(5-9-18,15(21)22)19-7-3-6-17-19/h3,6-7,10-11H,2,4-5,8-9H2,1H3,(H,21,22)
• InChIKey: RKKZGRPFTPAJNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethylthiophene-3-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(5-ethylthiophene-3-carbonyl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(5-ethyl-3-thienyl)carbonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8719862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4457696
• LogD (pH = 7.4): -1.1456451
• Log P: 2.0859826
• 摩尔折射率: 98.1647 cm^3
• 极化性: 32.750484 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.08
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4