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

• ChemBase编号: 438179
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: c1(C(=O)N2CCC(n3nccc3)(C(=O)O)CC2)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)N1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C17H21N3O3S/c1-3-13-12(2)24-11-14(13)15(21)19-9-5-17(6-10-19,16(22)23)20-8-4-7-18-20/h4,7-8,11H,3,5-6,9-10H2,1-2H3,(H,22,23)
• InChIKey: PISUEDIZDLFURW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9604845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0460302
• LogD (pH = 7.4): -0.5851774
• Log P: 2.599404
• 摩尔折射率: 103.2829 cm^3
• 极化性: 34.4987 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