4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(thiophen-3-ylmethyl)piperidine-4-carboxylic acid

• ChemBase编号: 511972
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(Cc2cscc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1cscc1)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C18H25N3O2S/c1-17(2,3)15-4-8-21(19-15)18(16(22)23)6-9-20(10-7-18)12-14-5-11-24-13-14/h4-5,8,11,13H,6-7,9-10,12H2,1-3H3,(H,22,23)
• InChIKey: WMPNKHCGYLUQEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(thiophen-3-ylmethyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-tert-butylpyrazol-1-yl)-1-(thiophen-3-ylmethyl)piperidine-4-carboxylic acid
• 别名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(3-thienylmethyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0318756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.83405
• LogD (pH = 7.4): 0.82917136
• Log P: 0.841826
• 摩尔折射率: 106.5492 cm^3
• 极化性: 36.874638 Å^3
• 极化表面积: 58.36 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: 3.27
• LOG S: -6.6
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5