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

• ChemBase编号: 606484
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)c2cc(sc2)CC)CC1
• Canonical SMILES: CCc1scc(c1)C(=O)N1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C17H21N3O3S/c1-3-14-8-13(11-24-14)15(21)19-6-4-17(5-7-19,16(22)23)20-10-12(2)9-18-20/h8-11H,3-7H2,1-2H3,(H,22,23)
• InChIKey: DZTRGDBKSJMWLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.965337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0512296
• LogD (pH = 7.4): -0.5822155
• Log P: 2.599404
• 摩尔折射率: 103.2059 cm^3
• 极化性: 34.50498 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: 2.16
• LOG S: -3.58
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4