4-(2-methoxyphenoxy)-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 745386
• 分子式: C17H18F3N3O3
• 平均质量: 369.3383296
• 单一同位素质量: 369.13002611
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N3O3/c1-25-13-4-2-3-5-14(13)26-11-6-8-23(9-7-11)16(24)12-10-15(22-21-12)17(18,19)20/h2-5,10-11H,6-9H2,1H3,(H,21,22)
• InChIKey: PCYOURGVTKSNKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenoxy)-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC传统名: 4-(2-methoxyphenoxy)-1-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]piperidine
• 别名: 4-(2-methoxyphenoxy)-1-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}piperidine

理论计算性质

JChem

• Acid pKa: 8.339439
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2530491
• LogD (pH = 7.4): 2.2076204
• Log P: 2.253662
• 摩尔折射率: 88.5438 cm^3
• 极化性: 32.491177 Å^3
• 极化表面积: 67.45 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: 1.8
• LOG S: -3.43
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5