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

• ChemBase编号: 724568
• 分子式: C20H23F3N2
• 平均质量: 348.4052296
• 单一同位素质量: 348.18133341
• SMILES: C(c1cc(CCC2CN(Cc3ncccc3)CCC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)CCC1CCCN(C1)Cc1ccccn1)(F)F
• InChI: InChI=1S/C20H23F3N2/c21-20(22,23)18-7-3-5-16(13-18)9-10-17-6-4-12-25(14-17)15-19-8-1-2-11-24-19/h1-3,5,7-8,11,13,17H,4,6,9-10,12,14-15H2
• InChIKey: LSYSUJQVFLXZBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)methyl]pyridine
• IUPAC传统名: 2-[(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)methyl]pyridine
• 别名: 2-[(3-{2-[3-(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): 2.2456625
• LogD (pH = 7.4): 4.0192766
• Log P: 4.894571
• 摩尔折射率: 93.8059 cm^3
• 极化性: 35.402157 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