3-[(4-fluorophenyl)methyl]-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 561245
• 分子式: C21H26FN3O3
• 平均质量: 387.4478432
• 单一同位素质量: 387.19581993
• SMILES: c1(C(=O)N2CC(C(=O)O)(Cc3ccc(F)cc3)CCC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCCC(C1)(Cc1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C21H26FN3O3/c1-3-10-25-15(2)18(13-23-25)19(26)24-11-4-9-21(14-24,20(27)28)12-16-5-7-17(22)8-6-16/h5-8,13H,3-4,9-12,14H2,1-2H3,(H,27,28)
• InChIKey: VQQWPHUHPCACLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)methyl]-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-[(4-fluorophenyl)methyl]-1-(5-methyl-1-propylpyrazole-4-carbonyl)piperidine-3-carboxylic acid
• 别名: 3-(4-fluorobenzyl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0267177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7982955
• LogD (pH = 7.4): 0.139393
• Log P: 3.284097
• 摩尔折射率: 115.8968 cm^3
• 极化性: 39.167076 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: 2.59
• LOG S: -4.24
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6