N-ethyl-3-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propanamide

• ChemBase编号: 640618
• 分子式: C19H27F3N2O
• 平均质量: 356.4256896
• 单一同位素质量: 356.20754815
• SMILES: C(c1c(CCC2CN(CCC(=O)NCC)CCC2)cccc1)(F)(F)F
• Canonical SMILES: CCNC(=O)CCN1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H27F3N2O/c1-2-23-18(25)11-13-24-12-5-6-15(14-24)9-10-16-7-3-4-8-17(16)19(20,21)22/h3-4,7-8,15H,2,5-6,9-14H2,1H3,(H,23,25)
• InChIKey: ILVDOUXBPABZTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.034184
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.36965314
• LogD (pH = 7.4): 1.5020156
• Log P: 3.7948356
• 摩尔折射率: 94.1239 cm^3
• 极化性: 35.341198 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.94
• LOG S: -5.16
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 8