4-(1H-pyrazol-1-yl)-1-[4-(thiophen-2-yl)butanoyl]piperidine-4-carboxylic acid

• ChemBase编号: 326663
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)CCCc2sccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1cccn1)CCCc1cccs1
• InChI: InChI=1S/C17H21N3O3S/c21-15(6-1-4-14-5-2-13-24-14)19-11-7-17(8-12-19,16(22)23)20-10-3-9-18-20/h2-3,5,9-10,13H,1,4,6-8,11-12H2,(H,22,23)
• InChIKey: ZIWYKKNYWDVWRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-pyrazol-1-yl)-1-[4-(thiophen-2-yl)butanoyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(pyrazol-1-yl)-1-[4-(thiophen-2-yl)butanoyl]piperidine-4-carboxylic acid
• 别名: 4-(1H-pyrazol-1-yl)-1-[4-(2-thienyl)butanoyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.703727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18998909
• LogD (pH = 7.4): -1.3116243
• Log P: 1.8829128
• 摩尔折射率: 101.7759 cm^3
• 极化性: 34.852253 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.6
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6