2-(1-ethylpiperidin-4-yl)-N-{2-[4-(trifluoromethyl)phenyl]ethyl}acetamide

• ChemBase编号: 673577
• 分子式: C18H25F3N2O
• 平均质量: 342.3991096
• 单一同位素质量: 342.19189809
• SMILES: C(c1ccc(cc1)CCNC(=O)CC1CCN(CC1)CC)(F)(F)F
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H25F3N2O/c1-2-23-11-8-15(9-12-23)13-17(24)22-10-7-14-3-5-16(6-4-14)18(19,20)21/h3-6,15H,2,7-13H2,1H3,(H,22,24)
• InChIKey: ZQJVPTAADIEERT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-N-{2-[4-(trifluoromethyl)phenyl]ethyl}acetamide
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-N-{2-[4-(trifluoromethyl)phenyl]ethyl}acetamide
• 别名: 2-(1-ethyl-4-piperidinyl)-N-{2-[4-(trifluoromethyl)phenyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.415745
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.10800165
• LogD (pH = 7.4): 1.4622536
• Log P: 3.1164057
• 摩尔折射率: 89.7539 cm^3
• 极化性: 33.58481 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: 3.09
• LOG S: -4.34
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7