1-(3-cyano-5-fluorobenzoyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 413231
• 分子式: C18H17FN4O3
• 平均质量: 356.3509832
• 单一同位素质量: 356.12846864
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)c2cc(C#N)cc(c2)F)CC1
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)N1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C18H17FN4O3/c1-12-10-21-23(11-12)18(17(25)26)2-4-22(5-3-18)16(24)14-6-13(9-20)7-15(19)8-14/h6-8,10-11H,2-5H2,1H3,(H,25,26)
• InChIKey: PKAUGBUIFOGYBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyano-5-fluorobenzoyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(3-cyano-5-fluorobenzoyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(3-cyano-5-fluorobenzoyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1589909
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6199358
• LogD (pH = 7.4): -1.730354
• Log P: 1.4746536
• 摩尔折射率: 102.4578 cm^3
• 极化性: 33.78456 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: 0.68
• LOG S: -2.64
• 极化表面积: 99.22 Å^2
• 可自由旋转的化学键: 3