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

• ChemBase编号: 433378
• 分子式: C18H25F3N2O
• 平均质量: 342.3991096
• 单一同位素质量: 342.19189809
• SMILES: C(c1c(CCC2CN(CC(=O)NCC)CCC2)cccc1)(F)(F)F
• Canonical SMILES: CCNC(=O)CN1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H25F3N2O/c1-2-22-17(24)13-23-11-5-6-14(12-23)9-10-15-7-3-4-8-16(15)18(19,20)21/h3-4,7-8,14H,2,5-6,9-13H2,1H3,(H,22,24)
• InChIKey: BWAQPNMCVMIOLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.873969
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.96144634
• LogD (pH = 7.4): 2.7349734
• Log P: 3.557823
• 摩尔折射率: 89.4245 cm^3
• 极化性: 33.514385 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.28
• LOG S: -5.35
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7