3-[({1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl}oxy)methyl]pyridine

• ChemBase编号: 349872
• 分子式: C19H19F3N2O2
• 平均质量: 364.3615696
• 单一同位素质量: 364.13986252
• SMILES: C(=O)(c1c(C(F)(F)F)cccc1)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(c1ccccc1C(F)(F)F)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C19H19F3N2O2/c20-19(21,22)17-6-2-1-5-16(17)18(25)24-10-7-15(8-11-24)26-13-14-4-3-9-23-12-14/h1-6,9,12,15H,7-8,10-11,13H2
• InChIKey: PMROUNHVFXPIJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl}oxy)methyl]pyridine
• IUPAC传统名: 3-[({1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl}oxy)methyl]pyridine
• 别名: 3-[({1-[2-(trifluoromethyl)benzoyl]-4-piperidinyl}oxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5569243
• LogD (pH = 7.4): 2.6162481
• Log P: 2.6170735
• 摩尔折射率: 91.8347 cm^3
• 极化性: 33.938526 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.39
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5