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

• ChemBase编号: 518463
• 分子式: C20H23F3N2
• 平均质量: 348.4052296
• 单一同位素质量: 348.18133341
• SMILES: C(c1c(CCC2CN(Cc3ccncc3)CCC2)cccc1)(F)(F)F
• Canonical SMILES: FC(c1ccccc1CCC1CCCN(C1)Cc1ccncc1)(F)F
• InChI: InChI=1S/C20H23F3N2/c21-20(22,23)19-6-2-1-5-18(19)8-7-16-4-3-13-25(14-16)15-17-9-11-24-12-10-17/h1-2,5-6,9-12,16H,3-4,7-8,13-15H2
• InChIKey: ULYZWVAGBKJAQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5992671
• LogD (pH = 7.4): 3.1849167
• Log P: 4.813099
• 摩尔折射率: 94.3281 cm^3
• 极化性: 35.401913 Å^3
• 极化表面积: 16.13 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: 2
• 质子供体: 0
• Log P: 4.3
• LOG S: -3.1
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 6