1-[(2-fluorophenyl)methyl]-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

• ChemBase编号: 318096
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1ccccc1F)n1ccc(n1)C(C)C
• InChI: InChI=1S/C19H24FN3O2/c1-14(2)17-7-10-23(21-17)19(18(24)25)8-11-22(12-9-19)13-15-5-3-4-6-16(15)20/h3-7,10,14H,8-9,11-13H2,1-2H3,(H,24,25)
• InChIKey: GMTHHLGUSMLXDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-4-(3-isopropylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(2-fluorobenzyl)-4-(3-isopropyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5225616
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6474866
• LogD (pH = 7.4): 0.59933984
• Log P: 0.64857143
• 摩尔折射率: 105.1588 cm^3
• 极化性: 36.043972 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -6.6
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5