1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 691224
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: c1(C(=O)N2CCC(C(=O)O)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C14H21N3O3/c1-3-6-17-10(2)12(9-15-17)13(18)16-7-4-11(5-8-16)14(19)20/h9,11H,3-8H2,1-2H3,(H,19,20)
• InChIKey: ATIRWFRIRNHHHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(5-methyl-1-propylpyrazole-4-carbonyl)piperidine-4-carboxylic acid
• 别名: 1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8074877
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.84787893
• LogD (pH = 7.4): -2.4097118
• Log P: 0.8511006
• 摩尔折射率: 86.6374 cm^3
• 极化性: 28.08284 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.31
• LOG S: -2.81
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4