1-(1H-pyrrole-2-carbonyl)-4-[3-(trifluoromethyl)phenoxy]piperidine

• ChemBase编号: 819957
• 分子式: C17H17F3N2O2
• 平均质量: 338.3242896
• 单一同位素质量: 338.12421245
• SMILES: C(=O)(N1CCC(Oc2cc(C(F)(F)F)ccc2)CC1)c1[nH]ccc1
• Canonical SMILES: O=C(c1ccc[nH]1)N1CCC(CC1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H17F3N2O2/c18-17(19,20)12-3-1-4-14(11-12)24-13-6-9-22(10-7-13)16(23)15-5-2-8-21-15/h1-5,8,11,13,21H,6-7,9-10H2
• InChIKey: NUACUPQEBPOOSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-pyrrole-2-carbonyl)-4-[3-(trifluoromethyl)phenoxy]piperidine
• IUPAC传统名: 1-(1H-pyrrole-2-carbonyl)-4-[3-(trifluoromethyl)phenoxy]piperidine
• 别名: 1-(1H-pyrrol-2-ylcarbonyl)-4-[3-(trifluoromethyl)phenoxy]piperidine

理论计算性质

JChem

• Acid pKa: 13.760598
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.801183
• LogD (pH = 7.4): 2.801183
• Log P: 2.8011832
• 摩尔折射率: 83.524 cm^3
• 极化性: 30.740215 Å^3
• 极化表面积: 45.33 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: 2
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.25
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 4