ethyl 4-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)-1H-pyrazole-3-carboxylate

• ChemBase编号: 567396
• 分子式: C20H22F3N3O3
• 平均质量: 409.4021896
• 单一同位素质量: 409.16132624
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H22F3N3O3/c1-2-29-19(28)17-15(10-24-25-17)12-26-8-4-6-14(11-26)18(27)13-5-3-7-16(9-13)20(21,22)23/h3,5,7,9-10,14H,2,4,6,8,11-12H2,1H3,(H,24,25)
• InChIKey: DQOORDKSNTWECD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-({3-[3-(trifluoromethyl)benzoyl]-1-piperidinyl}methyl)-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.9655905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5278628
• LogD (pH = 7.4): 3.5658016
• Log P: 3.6260674
• 摩尔折射率: 102.7087 cm^3
• 极化性: 37.87124 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.15
• LOG S: -4.42
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5