1-(2-methylhexanoyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 406229
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)C(CCCC)C)CC1
• Canonical SMILES: CCCCC(C(=O)N1CCC(CC1)(C(=O)O)n1cccn1)C
• InChI: InChI=1S/C16H25N3O3/c1-3-4-6-13(2)14(20)18-11-7-16(8-12-18,15(21)22)19-10-5-9-17-19/h5,9-10,13H,3-4,6-8,11-12H2,1-2H3,(H,21,22)
• InChIKey: QYHWODBYPHCNSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylhexanoyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2-methylhexanoyl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(2-methylhexanoyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8233733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24951872
• LogD (pH = 7.4): -1.3176296
• Log P: 1.8432791
• 摩尔折射率: 93.8125 cm^3
• 极化性: 32.100666 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.45
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6