1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 283717
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: c1(c(n(nc1)CC)C)CN1CCC(C(=O)O)CC1
• Canonical SMILES: CCn1ncc(c1C)CN1CCC(CC1)C(=O)O
• InChI: InChI=1S/C13H21N3O2/c1-3-16-10(2)12(8-14-16)9-15-6-4-11(5-7-15)13(17)18/h8,11H,3-7,9H2,1-2H3,(H,17,18)
• InChIKey: YMFKJLWTQHHHRZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06805662
• PubChem SID: 180669248
• PubChem CID: 19623243

理论计算性质

• Acid pKa: 3.6422772
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.760528
• LogD (pH = 7.4): -1.7749046
• Log P: -1.7576756
• 摩尔折射率: 81.7843 cm^3
• 极化性: 26.712572 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -1.755

产品相关信息

• 纯度: 95%