1-(5-chlorothiophene-2-carbonyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 344276
• 分子式: C15H16ClN3O3S
• 平均质量: 353.82384
• 单一同位素质量: 353.06009007
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)c2sc(cc2)Cl)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)c1ccc(s1)Cl)C(=O)O
• InChI: InChI=1S/C15H16ClN3O3S/c1-10-8-17-19(9-10)15(14(21)22)4-6-18(7-5-15)13(20)11-2-3-12(16)23-11/h2-3,8-9H,4-7H2,1H3,(H,21,22)
• InChIKey: UXZVDHNPPFKLOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chlorothiophene-2-carbonyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(5-chlorothiophene-2-carbonyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(5-chloro-2-thienyl)carbonyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8400269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7411073
• LogD (pH = 7.4): -0.8353987
• Log P: 2.4114547
• 摩尔折射率: 97.3744 cm^3
• 极化性: 32.930557 Å^3
• 极化表面积: 75.43 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: 1
• Log P: 2.21
• LOG S: -3.67
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3