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

• ChemBase编号: 740368
• 分子式: C17H21F3N2O2
• 平均质量: 342.3560496
• 单一同位素质量: 342.15551258
• SMILES: C(c1cc(C(=O)C2CN(CCNC(=O)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CC(=O)NCCN1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H21F3N2O2/c1-12(23)21-7-9-22-8-3-5-14(11-22)16(24)13-4-2-6-15(10-13)17(18,19)20/h2,4,6,10,14H,3,5,7-9,11H2,1H3,(H,21,23)
• InChIKey: AXIMFWGUFDEKRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.406568
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.21513276
• LogD (pH = 7.4): 1.790853
• Log P: 2.073138
• 摩尔折射率: 85.4004 cm^3
• 极化性: 31.886671 Å^3
• 极化表面积: 49.41 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: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.5
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5