4-(4-methyl-1H-pyrazol-1-yl)-1-[3-(thiophen-3-yl)propanoyl]piperidine-4-carboxylic acid

• ChemBase编号: 482766
• 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)CCc2cscc2)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)CCc1cscc1)C(=O)O
• InChI: InChI=1S/C17H21N3O3S/c1-13-10-18-20(11-13)17(16(22)23)5-7-19(8-6-17)15(21)3-2-14-4-9-24-12-14/h4,9-12H,2-3,5-8H2,1H3,(H,22,23)
• InChIKey: LLAVWXTWPBHMLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.634295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0593644
• LogD (pH = 7.4): -1.4015471
• Log P: 1.8095589
• 摩尔折射率: 102.278 cm^3
• 极化性: 34.776497 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.65
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5