2-(2-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}ethyl)pyridine

• ChemBase编号: 632669
• 分子式: C20H21F3N2O
• 平均质量: 362.3887496
• 单一同位素质量: 362.16059796
• SMILES: C(c1cc(C(=O)C2CN(CCc3ncccc3)CCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)CCc1ccccn1
• InChI: InChI=1S/C20H21F3N2O/c21-20(22,23)17-7-3-5-15(13-17)19(26)16-6-4-11-25(14-16)12-9-18-8-1-2-10-24-18/h1-3,5,7-8,10,13,16H,4,6,9,11-12,14H2
• InChIKey: BBSBWTRFJMOMAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}ethyl)pyridine
• IUPAC传统名: 2-(2-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}ethyl)pyridine
• 别名: [1-(2-pyridin-2-ylethyl)piperidin-3-yl][3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.363474
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3137008
• LogD (pH = 7.4): 3.0906413
• Log P: 3.8765604
• 摩尔折射率: 94.6397 cm^3
• 极化性: 35.50412 Å^3
• 极化表面积: 33.2 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: 3
• 质子供体: 0
• Log P: 3.76
• LOG S: -2.75
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5