1-(tert-butylcarbamoyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 624171
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)NC(C)(C)C)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)NC(C)(C)C)C(=O)O
• InChI: InChI=1S/C15H24N4O3/c1-11-9-16-19(10-11)15(12(20)21)5-7-18(8-6-15)13(22)17-14(2,3)4/h9-10H,5-8H2,1-4H3,(H,17,22)(H,20,21)
• InChIKey: VSTJOCHZZRTAQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(tert-butylcarbamoyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(tert-butylcarbamoyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(tert-butylamino)carbonyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0134015
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.683318
• LogD (pH = 7.4): -2.3358955
• Log P: 0.81844836
• 摩尔折射率: 93.2283 cm^3
• 极化性: 31.347467 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.64
• LOG S: -2.85
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 3