3-ethyl-1-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperidine-3-carboxylic acid

• ChemBase编号: 764871
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N1CC(C(=O)O)(CCC1)CC
• Canonical SMILES: CCc1c(C)nn(c1C)CC(=O)N1CCCC(C1)(CC)C(=O)O
• InChI: InChI=1S/C17H27N3O3/c1-5-14-12(3)18-20(13(14)4)10-15(21)19-9-7-8-17(6-2,11-19)16(22)23/h5-11H2,1-4H3,(H,22,23)
• InChIKey: BHSMMKLRIZEYML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-ethyl-1-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]piperidine-3-carboxylic acid
• 别名: 3-ethyl-1-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.126095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5536053
• LogD (pH = 7.4): -1.1037151
• Log P: 1.6692392
• 摩尔折射率: 99.3749 cm^3
• 极化性: 33.704857 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: 2.84
• LOG S: -3.97
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5