3-[3-(propan-2-yloxy)benzoyl]-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 359527
• 分子式: C20H22F3N3O3
• 平均质量: 409.4021896
• 单一同位素质量: 409.16132624
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C(=O)c1[nH]nc(c1)C(F)(F)F)C
• InChI: InChI=1S/C20H22F3N3O3/c1-12(2)29-15-7-3-5-13(9-15)18(27)14-6-4-8-26(11-14)19(28)16-10-17(25-24-16)20(21,22)23/h3,5,7,9-10,12,14H,4,6,8,11H2,1-2H3,(H,24,25)
• InChIKey: GEQPPDSGGJGCMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(propan-2-yloxy)benzoyl]-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC传统名: 3-(3-isopropoxybenzoyl)-1-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]piperidine
• 别名: (3-isopropoxyphenyl)(1-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 8.338935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3574774
• LogD (pH = 7.4): 3.3119986
• Log P: 3.358091
• 摩尔折射率: 101.772 cm^3
• 极化性: 37.32305 Å^3
• 极化表面积: 75.29 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: 3.79
• LOG S: -5.71
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4