1-(cyclohex-3-ene-1-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 640833
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)C2CC=CCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1cccn1)C1CCC=CC1
• InChI: InChI=1S/C16H21N3O3/c20-14(13-5-2-1-3-6-13)18-11-7-16(8-12-18,15(21)22)19-10-4-9-17-19/h1-2,4,9-10,13H,3,5-8,11-12H2,(H,21,22)
• InChIKey: PXBNXGQBESJGOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohex-3-ene-1-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(cyclohex-3-ene-1-carbonyl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(cyclohex-3-en-1-ylcarbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8487358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5509616
• LogD (pH = 7.4): -2.130901
• Log P: 1.1125174
• 摩尔折射率: 93.1269 cm^3
• 极化性: 31.136587 Å^3
• 极化表面积: 75.43 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: 1
• Log P: 1.62
• LOG S: -2.8
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3