3-{1-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 790480
• 分子式: C18H18F3N3O3
• 平均质量: 381.3490296
• 单一同位素质量: 381.13002611
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)C(=O)c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O3/c1-23-14(9-15(22-23)18(19,20)21)16(25)24-7-3-6-13(10-24)11-4-2-5-12(8-11)17(26)27/h2,4-5,8-9,13H,3,6-7,10H2,1H3,(H,26,27)
• InChIKey: HYYUDHPUOZUZQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 3-{1-[2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]piperidin-3-yl}benzoic acid
• 别名: 3-(1-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}piperidin-3-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.040966
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4193267
• LogD (pH = 7.4): -0.24558209
• Log P: 2.889524
• 摩尔折射率: 103.2772 cm^3
• 极化性: 33.39917 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.59
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4