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

• ChemBase编号: 435927
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)c2ccc(C#N)cc2)CC1
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C18H18N4O3/c1-13-11-20-22(12-13)18(17(24)25)6-8-21(9-7-18)16(23)15-4-2-14(10-19)3-5-15/h2-5,11-12H,6-9H2,1H3,(H,24,25)
• InChIKey: WSCICKNMEQALDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.485055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.43784085
• LogD (pH = 7.4): -1.800039
• Log P: 1.4252648
• 摩尔折射率: 102.2414 cm^3
• 极化性: 34.03811 Å^3
• 极化表面积: 99.22 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: 5
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.53
• 极化表面积: 99.22 Å^2
• 可自由旋转的化学键: 3