1-(3-cyanobenzoyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 582991
• 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)c2cc(C#N)ccc2)CC1
• Canonical SMILES: N#Cc1cccc(c1)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)5-7-21(8-6-18)16(23)15-4-2-3-14(9-15)10-19/h2-4,9,11-12H,5-8H2,1H3,(H,24,25)
• InChIKey: NNEZHCVCZCZQIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyanobenzoyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(3-cyanobenzoyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(3-cyanobenzoyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1792767
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.74383986
• LogD (pH = 7.4): -1.8699198
• Log P: 1.3326352
• 摩尔折射率: 102.2414 cm^3
• 极化性: 34.03797 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: 0.67
• LOG S: -2.5
• 极化表面积: 99.22 Å^2
• 可自由旋转的化学键: 3