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

• ChemBase编号: 580920
• 分子式: C16H21F3N2O
• 平均质量: 314.3459496
• 单一同位素质量: 314.16059796
• SMILES: C(c1c(C(NC(=O)CC2CCNCC2)C)cccc1)(F)(F)F
• Canonical SMILES: O=C(NC(c1ccccc1C(F)(F)F)C)CC1CCNCC1
• InChI: InChI=1S/C16H21F3N2O/c1-11(13-4-2-3-5-14(13)16(17,18)19)21-15(22)10-12-6-8-20-9-7-12/h2-5,11-12,20H,6-10H2,1H3,(H,21,22)
• InChIKey: NUFKQMUVOPPUGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.991049
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.71693105
• LogD (pH = 7.4): -0.051344745
• Log P: 2.5044637
• 摩尔折射率: 79.3744 cm^3
• 极化性: 29.933926 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.14
• LOG S: -3.32
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 5